beta-Estradiol-17-acetate | SBID = 24 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 46.5 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 4.6 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 3.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 5.0 | ||
| 3D Volume/Å3: | 248.5 | ||
| Sum Formula: | C20H26O3 | ||
| M / g/mol: | 314.425 | ||
| Complexity: | 476.0 | ||
| Number of Conformers: | 2.0 |
Identifiers
- Tags: steroid, hormone
- Name: beta-Estradiol-17-acetate
- Preferred Abbreviation: beta-Estradiol-17-acetate
- IUPAC Name: [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
- CAS: 1743-60-8
- CID: 6852404
- InChiKey: QAHOQNJVHDHYRN-SLHNCBLASA-N
- InChi: InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1
- CanoSmiles: CC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C
- IsoSmiles: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C
