(3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one
PubChem CID: 5317417
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AAKYADOUWNFWOI-LTZNTMNWSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.507 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.551 |
| Compound Name | (3S,10R)-17-acetyl-3-hydroxy-10-methyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5865350000000005 |
| Inchi | InChI=1S/C20H26O3/c1-11(21)14-5-6-16-15-4-3-12-9-13(22)7-8-20(12,2)17(15)10-18(23)19(14)16/h3,13-15,17,22H,4-10H2,1-2H3/t13-,14?,15?,17?,20-/m0/s1 |
| Smiles | CC(=O)C1CCC2=C1C(=O)CC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients