beta-Estradiol | SBID = 23 | Compound |
Structure
Molecular Properties
| Interactions: | 10 | ||
| PubChem TPSA/Å2: | 40.5 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 4.0 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 5.0 | ||
| 3D Volume/Å3: | 217.1 | ||
| Sum Formula: | C18H24O2 | ||
| M / g/mol: | 272.388 | ||
| Complexity: | 382.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: steroid, drug, typical guest
- Name: beta-Estradiol
- Preferred Abbreviation: Estradiol
- IUPAC Name: (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
- CAS: 50-28-2
- CID: 5757
- InChiKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N
- InChi: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
- CanoSmiles: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
- IsoSmiles: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O
