Basic information
- CAS
5285-27-8- Standard SMILES
C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CCC2=O- InChIKey
DNXHEGUUPJUMQT-LISAXSMJSA-N- Molecular formula
- C18H22O2
- Average molar mass
- 270.4 g/mol
- Monoisotopic mass
- 270.16197994
Names & identifiers
- Preferred name
- Estrone, (-)-
- IUPAC
- (8S,9R,13R,14R)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Names & synonyms
(-)-Estroneent-EstroneEstrone, (-)-UNII-57EB028MGD57EB028MGDDTXSID10904646Estra-1,3,5(10)-trien-17-one, 3-hydroxy-, (8alpha,9beta,13alpha,14beta)-ESTRA-1,3,5(10)-TRIEN-17-ONE, 3-HYDROXY-, (8.ALPHA.,9.BETA.,13.ALPHA.,14.BETA.)-RefChem:200823DTXCID9013337725285-27-8ectron-e
Show more names
SCHEMBL31398229DNXHEGUUPJUMQT-LISAXSMJSA-NQ272615003-Hydroxy-8alpha,9beta,13alpha,14beta-estra-1,3,5(10)-trien-17-one
Database identifiers
- CAS
5285-27-8- PubChem CID
- 667482
- DTXSID
DTXSID10904646- UNII
- 57EB028MGD
- Nikkaji
- J2.844.057J
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 418
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…