CAS No.: 1137648-52-2 — Ilexhainanoside D (海南冬青苷D)

1. Primary Information

English name:	Ilexhainanoside D
CAS No.:	1137648-52-2
Molecular formula:	C₃₆H₅₆O₁₁
Molecular weight:	664.8 g/mol
SMILES:	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
Structural class:
Other identifiers:	1-O-(((1S,4aR,6aS,6bR,8R,10S,12aR)-8-Carboxy-1,10-dihydroxy-2,2,6a,6b,8,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl)carbonyl)-beta-L-allopyranose beta-L-allopyranose, 1-O-(((1S,4aR,6aS,6bR,8R,10S,12aR)-8-carboxy-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-1,10-dihydroxy-2,2,6a,6b,8,12a-hexamethyl-4a(2H)-picenyl)carbonyl)- Ilexhainanoside D

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	HPLC≥99%	1600	Buy now	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 103108 0 1 0 0 0 0 0999 V2000 8.4321 0.7628 0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 -4.4007 -1.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 0.2500 -0.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 3.4490 -0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 -0.0285 1.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 2.7858 1.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 1.3832 0.7723 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 2.5688 -2.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7689 4.2438 -2.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3115 4.7553 0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 1.5474 3.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -0.0777 -0.4110 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8536 -0.7555 0.4912 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1739 0.0780 0.7936 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7200 -1.2525 -0.8864 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7198 0.6121 -0.5830 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4103 0.6323 -1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 -1.9380 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 1.4634 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 -2.5307 0.3607 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2129 -1.4269 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 -0.6740 -1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -1.7610 -0.5582 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1546 1.2414 -0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2370 -0.8924 1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -1.4999 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 1.0230 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -2.0088 1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 1.2104 1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 -2.3737 -1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1265 0.2192 0.1224 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2812 -4.0753 0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6464 -0.3113 1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 -2.4671 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 -4.6943 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5669 -3.9762 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 1.5867 -1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 -0.4212 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 2.5540 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 -6.1967 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3432 -4.5843 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 1.5339 -0.2346 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4338 2.3292 -1.4188 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0231 3.6653 -0.9660 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3080 2.6349 1.3137 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9682 3.4791 0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2727 2.3372 2.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -1.5924 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 -0.2813 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6786 1.2825 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7158 -0.0893 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 1.8481 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 2.3303 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 -2.3964 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 -0.7197 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 -2.2325 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -0.5646 -2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 0.3375 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2835 -1.8070 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9391 -1.2064 2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3529 -0.9596 -2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 -2.4432 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 0.6424 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 1.5180 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 1.8306 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -2.4967 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 2.1062 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 0.8963 2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 1.5401 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 -1.9839 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -2.9491 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 -3.0881 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2404 -0.6329 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 -4.5436 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 0.4567 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3332 -1.0991 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 -2.0402 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2461 -2.2738 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 -4.3826 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 -4.1746 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6679 0.6974 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6989 1.9630 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0840 2.3585 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 -6.7436 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 -6.3618 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 -6.6475 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 -5.1126 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3438 -5.0319 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4511 -3.5517 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0002 0.0544 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2637 -4.6832 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 4.3082 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 2.0514 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 1.7415 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2292 4.3819 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4324 3.1483 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8977 3.0059 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 3.0842 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1354 1.7645 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6217 3.2561 2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4728 3.6211 -2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4950 5.1780 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2323 1.3664 4.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 90 1 0 0 0 0 2 32 1 0 0 0 0 2 91 1 0 0 0 0 3 38 1 0 0 0 0 3 42 1 0 0 0 0 4 39 1 0 0 0 0 4 92 1 0 0 0 0 5 38 2 0 0 0 0 6 39 2 0 0 0 0 7 42 1 0 0 0 0 7 45 1 0 0 0 0 8 43 1 0 0 0 0 8 98 1 0 0 0 0 9 44 1 0 0 0 0 9101 1 0 0 0 0 10 46 1 0 0 0 0 10102 1 0 0 0 0 11 47 1 0 0 0 0 11103 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 48 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 28 2 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 20 54 1 0 0 0 0 21 28 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 26 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 26 1 0 0 0 0 23 34 1 0 0 0 0 23 38 1 0 0 0 0 24 31 1 0 0 0 0 24 37 1 0 0 0 0 24 39 1 0 0 0 0 25 33 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 33 1 0 0 0 0 31 73 1 0 0 0 0 32 35 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 36 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 42 43 1 0 0 0 0 42 93 1 0 0 0 0 43 44 1 0 0 0 0 43 94 1 0 0 0 0 44 46 1 0 0 0 0 44 95 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 96 1 0 0 0 0 46 97 1 0 0 0 0 47 99 1 0 0 0 0 47100 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(3S,4R,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

4.2 InChI

InChI=1S/C36H56O11/c1-31(2)13-15-36(30(45)47-28-26(41)25(40)24(39)19(17-37)46-28)16-14-33(4)18(23(36)27(31)42)7-8-20-32(3)11-10-22(38)35(6,29(43)44)21(32)9-12-34(20,33)5/h7,19-28,37-42H,8-17H2,1-6H3,(H,43,44)/t19-,20-,21-,22+,23-,24-,25+,26-,27+,28+,32-,33-,34-,35-,36+/m1/s1

4.3 InChIKey

PWXPWSCNXVCOCA-YFIGHCCUSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C

4.5 Isomeric SMILES

C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C(=O)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)