Estrone | SBID = 29 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 3.1 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 4.0 | ||
| 3D Volume/Å3: | 216.5 | ||
| Sum Formula: | C18H22O2 | ||
| M / g/mol: | 270.372 | ||
| Complexity: | 418.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: hormone
- Name: Estrone
- Preferred Abbreviation: Estrone
- IUPAC Name: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
- CAS: 53-16-7
- CID: 5870
- InChiKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
- 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+/m1/s1
- CanoSmiles: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
- IsoSmiles: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
