(1R)-1-[(2S,4aS,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol
PubChem CID: 137635863
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| Compound Synonyms | CHEMBL4060215 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R)-1-[(2S,4aS,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZVUVZLPXEJYHQB-KHKZNYETSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.384 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.434 |
| Compound Name | (1R)-1-[(2S,4aS,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5786325999999997 |
| Inchi | InChI=1S/C20H32O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h5-6,11,14-17,21-23H,7-10,12H2,1-4H3/t14-,15-,16-,17+,19+,20+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2C(=C1)C=C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)[C@H](CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients