(1S,4aS,10aR)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID: 73355402
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| Compound Synonyms | CHEMBL2431479 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4aS,10aR)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AKLQGVMKOBBNLW-LMCOJAPRSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.453 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.187 |
| Compound Name | (1S,4aS,10aR)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.356028 |
| Inchi | InChI=1S/C20H28O4/c1-18-9-4-10-19(2,17(22)23)16(18)8-5-13-11-14(6-7-15(13)18)20(3,24)12-21/h6-7,11,16,21,24H,4-5,8-10,12H2,1-3H3,(H,22,23)/t16-,18-,19+,20+/m1/s1 |
| Smiles | C[C@]12CCC[C@]([C@@H]1CCC3=C2C=CC(=C3)[C@](C)(CO)O)(C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all