(4aS,6aS,6aS,6bR,8aR,10R,11R,12aS,14bS)-10,11-dihydroxy-9,12a-bis(hydroxymethyl)-2,2,6a,6b,9-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 92043473
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4aS,6aS,6aS,6bR,8aR,10R,11R,12aS,14bS)-10,11-dihydroxy-9,12a-bis(hydroxymethyl)-2,2,6a,6b,9-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C30H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMOKGWVKQWYMSI-TZJBFCNJSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.644 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.726 |
| Compound Name | (4aS,6aS,6aS,6bR,8aR,10R,11R,12aS,14bS)-10,11-dihydroxy-9,12a-bis(hydroxymethyl)-2,2,6a,6b,9-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.681789600000002 |
| Inchi | InChI=1S/C30H48O6/c1-25(2)10-12-29(24(35)36)13-11-27(4)18(19(29)14-25)6-7-22-28(27,5)9-8-21-26(3,16-31)23(34)20(33)15-30(21,22)17-32/h6,19-23,31-34H,7-17H2,1-5H3,(H,35,36)/t19-,20+,21-,22-,23-,26?,27+,28+,29-,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)CO)O)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Knoxia Valerianoides (Plant) Rel Props:Source_db:cmaup_ingredients