(1R,4aS,4bS,8aS,10aS)-2-(2-hydroxyethyl)-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
PubChem CID: 71615306
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| Compound Synonyms | CHEMBL2381687 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aS,4bS,8aS,10aS)-2-(2-hydroxyethyl)-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BTSFFSVCCBVQFJ-REDDJGESSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.888 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.802 |
| Compound Name | (1R,4aS,4bS,8aS,10aS)-2-(2-hydroxyethyl)-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.518938800000001 |
| Inchi | InChI=1S/C20H32O2/c1-13-14(8-11-21)12-16(22)18-15(13)6-7-17-19(2,3)9-5-10-20(17,18)4/h12-13,15,17-18,21H,5-11H2,1-4H3/t13-,15-,17-,18+,20-/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1CCO)(CCCC3(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Volkensii (Plant) Rel Props:Source_db:cmaup_ingredients