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Estradiol Benzoate

CAT: 0024-sc-205314Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-205314Size:100 mg
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CAS Number
50-50-0

Chemical Information

Estradiol Benzoate

17beta-estradiol 3-benzoate is a benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol. It has a role as an estrogen receptor agonist and a xenoestrogen. It is a 17beta-hydroxy steroid and a benzoate ester. It is functionally related to a 17beta-estradiol.

CAS Number50-50-0
PubChem CID222757
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
Molecular FormulaC25H28O3
Molecular Weight376.5
XLogP4.5
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity582
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
InChIKey
UYIFTLBWAOGQBI-BZDYCCQFSA-N
Chemical Structure
2D Structure
2D structure of Estradiol Benzoate
CAS: 50-50-0
CID: 222757
Formula: C25H28O3
MW: 376.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.5
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass376.20384475
Monoisotopic Mass376.20384475
Topological Polar Surface Area46.5 Ų
Heavy Atom Count28
Formal Charge0
Complexity582
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
M14719-01Estradiol benzoate
469383-01α-Estradiol 3-Benzoate
TRC-E668605-500MGa-Estradiol 3-Benzoate
HY-B1192R-01Estradiol benzoate (Standard)
HY-B1192S-01Estradiol benzoate-d3
OR1029642-01Estradiol 3-Benzoate
AR-E08998-01Estradiol Benzoate Impurity
HY-W781971-01Estradiol 17-Benzoate-13C2

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