17-alpha-Ethinyl estradiol | SBID = 30 | Compound | Pubchem logo

Struc 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