(2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol
PubChem CID: 101324844
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| Compound Synonyms | CHEMBL3965406 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVPAUVKWONUNAG-NDFXZBNMSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.382 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.615 |
| Compound Name | (2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.963137999999999 |
| Inchi | InChI=1S/C20H34O2/c1-7-14(2)9-10-15-19(5)12-8-11-18(3,4)16(19)13-17(21)20(15,6)22/h7,9,15-17,21-22H,1,8,10-13H2,2-6H3/b14-9+/t15-,16+,17+,19-,20+/m1/s1 |
| Smiles | C/C(=C\C[C@@H]1[C@]2(CCCC([C@@H]2C[C@@H]([C@@]1(C)O)O)(C)C)C)/C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stachytarpheta Jamaicensis (Plant) Rel Props:Source_db:cmaup_ingredients