(4aS,9R,10aS)-5-hydroxy-6,9-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
PubChem CID: 163016545
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,9R,10aS)-5-hydroxy-6,9-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VZMATVDJEYJHLC-MCFFVMPBSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.161 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.181 |
| Compound Name | (4aS,9R,10aS)-5-hydroxy-6,9-dimethoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6182320307692315 |
| Inchi | InChI=1S/C22H32O4/c1-12(2)13-10-14-15(25-6)11-16-21(3,4)17(23)8-9-22(16,5)18(14)19(24)20(13)26-7/h10,12,15-16,24H,8-9,11H2,1-7H3/t15-,16-,22+/m1/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)[C@@H](C[C@H]3[C@@]2(CCC(=O)C3(C)C)C)OC)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients