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Ethinylestradiol

CAT: 1489-E7560-02Size: 5 gDry Ice: NoHazardous: No
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CAT#:1489-E7560-02Size:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
57-63-6
Purity
0.99

Chemical Information

Ethinylestradiol

Ethinylestradiol can cause cancer according to an independent committee of scientific and health experts.

CAS Number57-63-6
PubChem CID5991
IUPAC Name(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC20H24O2
Molecular Weight296.4
XLogP3.7
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity505
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
InChIKey
BFPYWIDHMRZLRN-SLHNCBLASA-N
Chemical Structure
2D Structure
2D structure of Ethinylestradiol
CAS: 57-63-6
CID: 5991
Formula: C20H24O2
MW: 296.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight296.4
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass296.177630004
Monoisotopic Mass296.177630004
Topological Polar Surface Area40.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity505
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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