17-alpha-Ethinyl estradiol | SBID = 30 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 40.5 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 3.7 | ||
| 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: | 238.8 | ||
| Sum Formula: | C20H24O2 | ||
| M / g/mol: | 296.41 | ||
| Complexity: | 505.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: drug
- Name: 17-alpha-Ethinyl estradiol
- Preferred Abbreviation: Ethinyl-estradiol
- IUPAC Name: (8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
- CAS: 57-63-6
- CID: 5991
- InChiKey: BFPYWIDHMRZLRN-SLHNCBLASA-N
- InChi: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
- CanoSmiles: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O
- IsoSmiles: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
