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a-Estradiol 3-Benzoate

CAT: 0572-TRC-E668605-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E668605-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6045-53-0
Synonyms
17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl Benzoate; Estradiol Benzoate Imp. E (EP); 17-epi-Estradiol Benzoate; Estradiol Benzoate Impurity E
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CC[C@H]2O
Molecular Formula
C25 H28 O3
Molecular Weight
376.49
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
Additionnal Information
IUPAC name: [(8R,9S,13S,14S,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

alpha-Estradiol 3-benzoate
CAS Number6045-53-0
PubChem CID5767
IUPAC Name[(8R,9S,13S,14S,17R)-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-ABMICEGHSA-N
Chemical Structure
2D Structure
2D structure of alpha-Estradiol 3-benzoate
CAS: 6045-53-0
CID: 5767
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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