(4aR,6aR,6bS,8aR,12aS,14R,14aR,14bS)-8a-hydroxy-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,7,9,10,12,12a,14,14a-decahydropicene-3,8-dione
PubChem CID: 162649448
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| Compound Synonyms | CHEMBL4747768 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aR,6aR,6bS,8aR,12aS,14R,14aR,14bS)-8a-hydroxy-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,7,9,10,12,12a,14,14a-decahydropicene-3,8-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INJQTKZCDZQJLF-RFNJTDTDSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.506 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.519 |
| Compound Name | (4aR,6aR,6bS,8aR,12aS,14R,14aR,14bS)-8a-hydroxy-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,7,9,10,12,12a,14,14a-decahydropicene-3,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.899103600000003 |
| Inchi | InChI=1S/C30H44O4/c1-25(2)13-14-30(33)19(16-25)18-15-20(34-8)24-27(5)11-10-22(31)26(3,4)21(27)9-12-28(24,6)29(18,7)17-23(30)32/h10-11,15,19-21,24,33H,9,12-14,16-17H2,1-8H3/t19-,20+,21-,24+,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1[C@@H](C=C4[C@]2(CC(=O)[C@@]5([C@H]4CC(CC5)(C)C)O)C)OC)(C=CC(=O)C3(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