(1S,4aS,10aR)-6-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID: 162651612
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| Compound Synonyms | CHEMBL4750754 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4aS,10aR)-6-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PIDQFLHDKWBVMF-OBGLBDJTSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.476 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.403 |
| Compound Name | (1S,4aS,10aR)-6-hydroxy-7-[(2S)-1-hydroxypropan-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 | -3.916728 |
| Inchi | InChI=1S/C20H28O4/c1-12(11-21)14-9-13-5-6-17-19(2,15(13)10-16(14)22)7-4-8-20(17,3)18(23)24/h9-10,12,17,21-22H,4-8,11H2,1-3H3,(H,23,24)/t12-,17-,19-,20+/m1/s1 |
| Smiles | C[C@H](CO)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dacrycarpus Imbricatus (Plant) Rel Props:Source_db:cmaup_ingredients