estradiol 3-benzoate

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 254
Total Number of Articles : 411
PubChem 222757
Molecular Formula

C25H28O3

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5

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

synonyms
  • estradiol benzoate
  • 50-50-0
  • Oestradiol benzoate
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Properties
Property Value
MW 376.5 g/mol
HBD 1
HBA 3
Rotatable Bond Count 3
Exact Mass 376.20384475 g/mol
Monoisotopic Mass 376.20384475 g/mol
Heavy Atom Count 28
Isotope Atom Count 0
Atom Stereo Count 5
Covalent Unit Count 1
Complexity 582
xlogp 4.5
Topological Polar Surface Area 46.5