(2R,4aR,4bS,8aS,9R)-2-ethenyl-4a-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-ol
PubChem CID: 127034336
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| Compound Synonyms | CHEMBL3781762 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,4aR,4bS,8aS,9R)-2-ethenyl-4a-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C21H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | USABAPPSNNMGCA-GZSKETOLSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -5.332 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.711 |
| Compound Name | (2R,4aR,4bS,8aS,9R)-2-ethenyl-4a-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 318.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6878062 |
| Inchi | InChI=1S/C21H34O2/c1-7-19(4)11-12-21(23-6)15(14-19)13-16(22)17-18(2,3)9-8-10-20(17,21)5/h7,14,16-17,22H,1,8-13H2,2-6H3/t16-,17+,19+,20+,21-/m1/s1 |
| Smiles | C[C@@]1(CC[C@]2(C(=C1)C[C@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)OC)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients