(4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
PubChem CID: 44592813
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| Compound Synonyms | CHEMBL497082 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VQMBKPLOQBBIJU-NBHGPNQESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.943 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.129 |
| Compound Name | (4bS,8aS,9S)-9-hydroxy-4,4b,8,8-tetramethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 314.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.602807800000001 |
| Inchi | InChI=1S/C21H30O2/c1-12(2)15-10-14-11-16(22)19-20(4,5)8-7-9-21(19,6)17(14)13(3)18(15)23/h10-12,16,19,22H,7-9H2,1-6H3/t16-,19-,21+/m0/s1 |
| Smiles | CC1=C2C(=C[C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)C=C(C1=O)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Prionitis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taxodium Distichum (Plant) Rel Props:Source_db:npass_chem_all