(2R,4S,4aR,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4-diol
PubChem CID: 122179177
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| Compound Synonyms | CHEMBL3581896 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,4S,4aR,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KTPSSOOYDGWRBD-JMCXLBPQSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.371 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.487 |
| Compound Name | (2R,4S,4aR,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5093388 |
| Inchi | InChI=1S/C20H32O2/c1-6-19(4)10-9-14-13(12-19)7-8-15-18(2,3)16(21)11-17(22)20(14,15)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15-,16+,17-,19-,20+/m0/s1 |
| Smiles | C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2([C@H](C[C@H](C3(C)C)O)O)C)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