(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a,6b,12a-trimethyl-2,9-dimethylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 12134774
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a,6b,12a-trimethyl-2,9-dimethylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C28H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFOJFEVLTKXQKE-LEUZZWHASA-N |
| Fcsp3 | 0.75 |
| Logs | -3.36 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.917 |
| Compound Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a,6b,12a-trimethyl-2,9-dimethylidene-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 | 424.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 424.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.588175000000001 |
| Inchi | InChI=1S/C28H40O3/c1-17-8-13-28(24(30)31)15-14-26(4)20(21(28)16-17)6-7-23-25(3)11-10-22(29)18(2)19(25)9-12-27(23,26)5/h6,19,21-23,29H,1-2,7-16H2,3-5H3,(H,30,31)/t19-,21-,22-,23+,25-,26+,27+,28-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C(=C)[C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients