(9beta)-3-Hydroxyestra-1,3,5(10)-trien-17-one
PubChem CID: 11869537
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| Compound Synonyms | 1225-03-2, (9beta)-3-Hydroxyestra-1,3,5(10)-trien-17-one, (8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one, Estrone,(S), DNXHEGUUPJUMQT-DFGXFYAUSA-N, HMS3655E17, PD062858, SW219641-1, 3-Hydroxy-9beta-oestra-1,3,5(10)-trien-17-one, BRD-K15236393-001-01-1, (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNXHEGUUPJUMQT-DFGXFYAUSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.025 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.804 |
| Compound Name | (9beta)-3-Hydroxyestra-1,3,5(10)-trien-17-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 270.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7102063999999992 |
| Inchi | InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15+,16-,18-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients