(3S,4aS,10aS)-3-(Acetyloxy)-2,3,4,4a,10,10a-hexahydro-6-hydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-9(1H)-phenanthrenone
PubChem CID: 11624647
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| Compound Synonyms | (3S,4aS,10aS)-3-(Acetyloxy)-2,3,4,4a,10,10a-hexahydro-6-hydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-9(1H)-phenanthrenone, HY-N10922, CS-0637578, [(3S,4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate, 878800-84-1 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C22H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LVRUFBJYFAGDRK-PRPYNDMISA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.675 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.114 |
| Compound Name | (3S,4aS,10aS)-3-(Acetyloxy)-2,3,4,4a,10,10a-hexahydro-6-hydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-9(1H)-phenanthrenone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.971132830769232 |
| Inchi | InChI=1S/C22H30O4/c1-12(2)15-7-16-17(8-18(15)24)22(6)11-14(26-13(3)23)10-21(4,5)20(22)9-19(16)25/h7-8,12,14,20,24H,9-11H2,1-6H3/t14-,20-,22+/m0/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(C[C@H](CC3(C)C)OC(=O)C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients