Beta-estradiol 3-benzoate | SBID = 25 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2: 46.5
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 4.5
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: 298.3
Sum Formula: C25H28O3
M / g/mol: 376.496
Complexity: 582.0
Number of Conformers: 10.0

Identifiers

  • Tags: drug
  • Name: Beta-estradiol 3-benzoate
  • Preferred Abbreviation: Estradiol benzoate
  • IUPAC Name: [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
  • CAS: 50-50-0
  • CID: 222757
  • InChiKey: UYIFTLBWAOGQBI-BZDYCCQFSA-N
  • InChi: InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1
  • CanoSmiles: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5
  • IsoSmiles: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5