CAS No.: 30219-16-0 — Arenobufagin 3-hemisuberate (沙蟾毒精-3-辛二酸半酯)

1. Primary Information

English name:	Arenobufagin 3-hemisuberate
CAS No.:	30219-16-0
Molecular formula:	C₃₂H₄₄O₉
Molecular weight:	572.7 g/mol
SMILES:	CC12CCC(CC1CCC3C2C(C(=O)C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)OC(=O)CCCCCCC(=O)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	2mg	HPLC≥99%	1344	Buy now	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 85 89 0 1 0 0 0 0 0999 V2000 -3.2571 -1.1108 1.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 1.5590 -3.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3585 1.9448 -2.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 1.5953 0.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 -1.0085 2.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5664 3.3459 1.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8154 -2.0922 1.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2328 -3.0964 -2.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4197 -1.8317 -1.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 -0.4204 0.0349 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5163 0.5385 -0.9786 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6843 -0.0369 0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0136 0.1860 -1.2449 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5698 0.1693 -0.9170 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7893 -0.1119 0.0883 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3834 -0.5366 1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 0.6153 -2.2584 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7926 0.9600 -0.3601 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8618 1.2719 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0252 -1.0223 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 1.0232 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 1.3846 -1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 1.9257 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 1.1919 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 -1.0692 -2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9770 -1.1303 -1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 1.5880 -1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 1.9304 -0.0907 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8628 0.1352 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9917 -0.2819 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8316 -0.2388 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 2.3917 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9710 -1.0166 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9168 -1.4185 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5337 1.9395 1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5947 0.9057 2.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8648 -0.4121 2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4543 -1.1958 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7396 -2.5396 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3284 -3.3650 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -2.6661 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -1.4258 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 1.5406 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 -0.6620 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 -1.2503 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 0.4251 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 -0.3504 -2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2717 1.5659 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 1.9768 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 1.0879 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5739 -1.1147 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 -2.0356 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 2.3218 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 1.2504 -3.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 2.2257 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 2.8595 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 1.8435 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 0.9775 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 -1.9334 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -1.3500 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 -0.8981 -3.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 -1.8270 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 -1.6719 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6176 -0.9152 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 2.3984 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7509 0.6948 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 3.0104 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 -1.0705 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 2.4281 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0406 0.0068 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0887 0.0031 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8237 -1.3350 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1019 2.8311 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0123 1.5753 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1585 1.3437 3.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6460 0.6930 2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 -0.2268 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9252 -1.0324 3.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3734 -0.6008 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5221 -1.3719 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8079 -3.1223 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6738 -2.3599 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3794 -3.5823 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7940 -4.3168 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1850 -2.6540 -3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 68 1 0 0 0 0 2 17 1 0 0 0 0 2 69 1 0 0 0 0 3 21 2 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 31 1 0 0 0 0 5 34 1 0 0 0 0 6 32 2 0 0 0 0 7 34 2 0 0 0 0 8 41 1 0 0 0 0 8 85 1 0 0 0 0 9 41 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 26 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 29 1 0 0 0 0 18 48 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 22 27 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 33 2 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 37 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 38 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 39 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 39 40 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 40 41 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

8-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoic acid

4.2 InChI

InChI=1S/C32H44O9/c1-30-15-13-21(41-26(36)8-6-4-3-5-7-24(33)34)17-20(30)10-11-23-27(30)28(37)29(38)31(2)22(14-16-32(23,31)39)19-9-12-25(35)40-18-19/h9,12,18,20-23,27-28,37,39H,3-8,10-11,13-17H2,1-2H3,(H,33,34)/t20-,21+,22-,23-,27-,28+,30+,31+,32+/m1/s1

4.3 InChIKey

LYCCSNYEMCXNRM-QCTKBPTFSA-N

4.4 Canonical SMILES

CC12CCC(CC1CCC3C2C(C(=O)C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)OC(=O)CCCCCCC(=O)O

4.5 Isomeric SMILES

C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)OC(=O)CCCCCCC(=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)