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SS-Estradiol 17-acetate

CAT: 0127-BUP16487-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP16487-01Size:50 mg
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CAS Number
1743-60-8
Synonyms
Beta-estradiol 17-acetate, 1,3,5 (10) -Estratriene-3,17ß-diol 17-acetate
Purity
=95%
Smiles
[H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]

Chemical Information

Estradiol 17-acetate

Beta-Estradiol 17-acetate is a steroid ester.

CAS Number1743-60-8
PubChem CID6852404
IUPAC Name[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Molecular FormulaC20H26O3
Molecular Weight314.4
XLogP4.6
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity476
SMILES
CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C
InChI
InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1
InChIKey
QAHOQNJVHDHYRN-SLHNCBLASA-N
Chemical Structure
2D Structure
2D structure of Estradiol 17-acetate
CAS: 1743-60-8
CID: 6852404
Formula: C20H26O3
MW: 314.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.4
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass314.18819469
Monoisotopic Mass314.18819469
Topological Polar Surface Area46.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity476
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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