[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (6aS,9R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 71307450
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| Compound Synonyms | Akebia saponin D, Asperosaponin VI, 39524-08-8, Asperosaponin-VI, AC-34061, PD087156 |
|---|---|
| Topological Polar Surface Area | 295.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (6aS,9R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C47H76O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCRXMHCQWYVXTE-VKJQVCSQSA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -3.465 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.056 |
| Compound Name | [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (6aS,9R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 928.503 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 928.503 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 929.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.438163400000004 |
| Inchi | InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1-6H3/t23?,24-,25+,26+,27?,28?,29?,30-,31+,32+,33-,34-,35+,36+,37+,38?,39-,40?,43?,44-,45+,46?,47?/m0/s1 |
| Smiles | C[C@@]12CCC3(CCC(CC3C1=CCC4C2(CCC5C4(CCC([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)(C)C)C(=O)OC7[C@@H]([C@H]([C@@H]([C@H](O7)COC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients