CAS No.: 105882-69-7 — Pseudoerythromycin A enol ether (伪赤藓霉素A烯醇醚)

1. Primary Information

English name:	Pseudoerythromycin A enol ether
CAS No.:	105882-69-7
Molecular formula:	C₃₇H₆₅NO₁₂
Molecular weight:	715.9 g/mol
SMILES:	CCC(C(C)(C1C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)C)C)C)O)O
Structural class:
Other identifiers:	LY 267108 LY-267108 LY267108

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1mg	HPLC≥98%	1200	-20°C	in stock	-
Kehua Intelligence	10mg	HPLC≥98%	4640	-20°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 115118 0 1 0 0 0 0 0999 V2000 1.4617 1.6089 -1.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 1.9591 0.6099 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 -1.8155 0.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -0.0059 0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 2.1646 -1.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 -2.2182 -1.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 1.6286 -0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8966 0.8450 2.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 -3.4742 0.8996 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9754 -3.4339 -1.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6632 -1.8196 0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 0.1321 2.8558 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6120 1.6872 1.3088 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 2.2444 -0.6498 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6807 1.2380 0.1385 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0633 0.4956 1.3004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7237 -0.8192 0.7732 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5609 3.5181 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 2.4543 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8933 1.9918 -0.7697 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0440 3.5474 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 -1.3510 1.6718 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3425 1.1368 0.4436 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4811 2.6350 -1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 0.2187 2.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0249 1.4648 0.0251 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7746 0.6265 0.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1590 1.6730 1.0345 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0084 -2.6976 -0.4442 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5153 1.3029 0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0772 -4.1756 -0.2128 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5418 -4.1003 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 -0.3332 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0385 1.2687 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 1.9892 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 4.6397 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 -3.5403 -1.5336 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4845 1.7105 -1.8333 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8506 -0.6936 -0.4826 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4492 -2.6763 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9422 -2.1491 -1.7463 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3734 0.4823 1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -5.6281 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1738 -0.8844 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6047 2.4470 -3.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 -1.5756 -3.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8638 1.7895 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7450 0.7234 2.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2005 -2.1915 -2.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 -4.0403 2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 0.4661 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 1.1642 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 -0.6073 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 4.4221 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 3.4556 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5246 2.8874 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -1.5333 2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 1.7794 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 1.7516 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 3.3232 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 3.1363 -2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 1.1498 2.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 -0.2655 3.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 -0.4386 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9446 0.3909 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1606 2.7151 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0515 -2.7979 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5464 0.2177 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 -4.7678 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 -4.4783 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0825 1.1000 -2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 1.8911 -2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 0.3206 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 3.0758 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5731 1.6314 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 4.7029 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 5.5996 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8983 4.4905 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -4.1844 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3946 0.6359 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 -0.7709 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -2.6117 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 -2.9394 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 -3.5106 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -1.4609 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4225 0.1689 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3772 1.4464 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8408 -0.2415 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 -6.2026 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4278 -6.1573 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5952 -5.6969 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3335 -0.0634 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0159 -0.8921 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4879 1.4529 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4978 2.1356 -3.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7252 2.2514 -3.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6447 3.5311 -3.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 -0.5935 -3.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 -1.4620 -3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9377 -2.2148 -3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9404 -0.0823 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3411 -4.3340 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9004 2.6687 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0972 0.8805 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6994 1.9486 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7921 -0.3140 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9497 0.8213 3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6645 0.9154 2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4787 -1.9571 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1365 -3.0601 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1355 -2.2712 -2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3709 -2.2380 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 -3.4940 2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 -3.8617 2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -5.0853 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 17 1 0 0 0 0 3 29 1 0 0 0 0 4 23 1 0 0 0 0 4 33 1 0 0 0 0 5 26 1 0 0 0 0 5 38 1 0 0 0 0 6 29 1 0 0 0 0 6 41 1 0 0 0 0 7 27 1 0 0 0 0 7 94 1 0 0 0 0 8 28 1 0 0 0 0 8101 1 0 0 0 0 9 31 1 0 0 0 0 9 50 1 0 0 0 0 10 37 1 0 0 0 0 10102 1 0 0 0 0 11 39 1 0 0 0 0 11109 1 0 0 0 0 12 33 2 0 0 0 0 13 30 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 52 1 0 0 0 0 17 22 1 0 0 0 0 17 53 1 0 0 0 0 18 21 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 20 56 1 0 0 0 0 21 36 1 0 0 0 0 22 33 1 0 0 0 0 22 40 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 28 1 0 0 0 0 26 65 1 0 0 0 0 27 39 1 0 0 0 0 27 42 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 29 32 1 0 0 0 0 29 67 1 0 0 0 0 30 35 1 0 0 0 0 30 68 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 31 43 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 41 1 0 0 0 0 37 79 1 0 0 0 0 38 45 1 0 0 0 0 38 80 1 0 0 0 0 39 44 1 0 0 0 0 39 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 41 46 1 0 0 0 0 41 85 1 0 0 0 0 42 86 1 0 0 0 0 42 87 1 0 0 0 0 42 88 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 44 49 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 45 97 1 0 0 0 0 46 98 1 0 0 0 0 46 99 1 0 0 0 0 46100 1 0 0 0 0 47103 1 0 0 0 0 47104 1 0 0 0 0 47105 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 49110 1 0 0 0 0 49111 1 0 0 0 0 49112 1 0 0 0 0 50113 1 0 0 0 0 50114 1 0 0 0 0 50115 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one

4.2 InChI

InChI=1S/C37H65NO12/c1-14-25(39)37(10,43)32-20(4)28-18(2)16-36(9,50-28)31(49-34-27(40)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)48-32)47-26-17-35(8,44-13)30(41)23(7)46-26/h19-27,29-32,34,39-41,43H,14-17H2,1-13H3/t19-,20+,21+,22-,23+,24+,25-,26+,27-,29+,30+,31-,32-,34+,35-,36-,37-/m1/s1

4.3 InChIKey

NMIWBQUQCOMGHJ-FYFYGOHNSA-N

4.4 Canonical SMILES

CCC(C(C)(C1C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)C)C)C)O)O

4.5 Isomeric SMILES

CC[C@H]([C@](C)([C@H]1[C@H](C2=C(C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C)C)O)O

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)