Estriol | SBID = 31 | Compound | Pubchem logo

Molecular Properties

Interactions: 1
PubChem TPSA/Å2: 60.7
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 2.5
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 3.0
Number of H-Bond Acceptors: 3.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 6.0
3D Volume/Å3: 225.3
Sum Formula: C18H24O3
M / g/mol: 288.387
Complexity: 411.0
Number of Conformers: 1.0

Identifiers

  • Tags: steroid
  • Name: Estriol
  • Preferred Abbreviation: Estriol
  • IUPAC Name: (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
  • CAS: 50-27-1
  • CID: 5756
  • InChiKey: PROQIPRRNZUXQM-ZXXIGWHRSA-N
  • InChi: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
  • CanoSmiles: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
  • IsoSmiles: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O