(4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione
PubChem CID: 162656211
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| Compound Synonyms | CHEMBL4758208 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C29H44O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JILITSUGMYISKM-YOMVXEAQSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.786 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.089 |
| Compound Name | (4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.301735400000002 |
| Inchi | InChI=1S/C29H44O4/c1-24(2)20-9-12-27(5)21(26(20,4)11-10-22(24)31)8-7-18-19-15-25(3,17-30)13-14-29(19,33)23(32)16-28(18,27)6/h7,19-21,30,33H,8-17H2,1-6H3/t19-,20-,21+,25?,26-,27+,28+,29+/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)[C@@]5([C@H]4CC(CC5)(C)CO)O)C)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients