(2S,3S,4S,5R,6S)-6-[[(3S,6aR,6bS,8S,8aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 9917314
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[[(3S,6aR,6bS,8S,8aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C36H58O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYGXHRZVCNKBPQ-SEFWGABYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.821 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.367 |
| Compound Name | (2S,3S,4S,5R,6S)-6-[[(3S,6aR,6bS,8S,8aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.046376200000004 |
| Inchi | InChI=1S/C36H58O9/c1-31(2)14-15-36(18-37)20(16-31)19-8-9-22-33(5)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)32(3,4)21(33)10-13-34(22,6)35(19,7)17-23(36)38/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20?,21?,22?,23-,24-,25-,26-,27+,28-,30-,33-,34+,35+,36+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(C[C@@H]([C@@]5(C4CC(CC5)(C)C)CO)O)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients