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Estradiol Benzoate EP Impurity C

CAT: 1299-RM-E191824-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E191824-01Size:10 mg
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CAS Number
4147-13-1
Synonyms
(8R,9S,13S,14S,17S) -13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diyl dibenzoate
Molecular Formula
C32H32O4
Molecular Weight
480.6
Target Alternative Name
Estradiol
Product Name Synonym
(8R,9S,13S,14S,17S) -13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diyl dibenzoate

Chemical Information

beta-Estradiol dibenzoate
CAS Number4147-13-1
PubChem CID22796092
IUPAC Name[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
Molecular FormulaC32H32O4
Molecular Weight480.6
XLogP6.7
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity796
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CCC5=C3C=CC(=C5)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C32H32O4/c1-32-19-18-26-25-15-13-24(35-30(33)21-8-4-2-5-9-21)20-23(25)12-14-27(26)28(32)16-17-29(32)36-31(34)22-10-6-3-7-11-22/h2-11,13,15,20,26-29H,12,14,16-19H2,1H3/t26-,27-,28+,29+,32+/m1/s1
InChIKey
QSEBTTYLHXQXSF-CAHAWPIUSA-N
Chemical Structure
2D Structure
2D structure of beta-Estradiol dibenzoate
CAS: 4147-13-1
CID: 22796092
Formula: C32H32O4
MW: 480.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.6
XLogP36.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass480.23005950
Monoisotopic Mass480.23005950
Topological Polar Surface Area52.6 Ų
Heavy Atom Count36
Formal Charge0
Complexity796
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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