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16-Oxo Ethynyl Estradiol

CAT: 0572-TRC-O870045-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O870045-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1350468-76-6
Synonyms
(17α)-3,17-Dihydroxy-19-norpregna-1,3,5(10)-trien-20-yn-16-one; 16-Oxo Ethynyl Estradiol; 3,17-Dihydroxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yn-16-one (16-Oxoethinylestradiol; 16-Ketoethinylestradiol); Ethinylestradiol Imp. H (EP)
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Smiles
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=O)[C@@]2(O)C#C
Molecular Formula
C20 H22 O3
Molecular Weight
310.39
InChI
InChI=1S/C20H22O3/c1-3-20(23)18(22)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-17,21,23H,4,6,8-9,11H2,2H3/t15-,16-,17+,19+,20+/m1/s1
Additionnal Information
IUPAC name: (8R,9S,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

16-Oxo-ethinylestradiol
CAS Number1350468-76-6
PubChem CID71587986
IUPAC Name(8R,9S,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one
Molecular FormulaC20H22O3
Molecular Weight310.4
XLogP2.9
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity575
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C20H22O3/c1-3-20(23)18(22)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-17,21,23H,4,6,8-9,11H2,2H3/t15-,16-,17+,19+,20+/m1/s1
InChIKey
ZJACPGCDLFVQMY-JOMPHRNESA-N
Chemical Structure
2D Structure
2D structure of 16-Oxo-ethinylestradiol
CAS: 1350468-76-6
CID: 71587986
Formula: C20H22O3
MW: 310.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.4
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass310.15689456
Monoisotopic Mass310.15689456
Topological Polar Surface Area57.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity575
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
ESS0525-0116-Oxo Ethynyl Estradiol
sc-218438Ethynyl Estradiol-2,4,16,16-d4
sc-496774Ethynyl Estradiol-2,4,9,6,6,16,16-d7
351973Ethynyl Estradiol-2,4,9,6,6,16,16-d7 (Major)
ESS0526-0116-Oxo Estradiol
MBS3605100-01Ethynyl estradiol
ESS0019-01Epi-Ethynyl Estradiol
275368-01Ethynyl estradiol diacetate
HY-B0216S-01Ethynyl Estradiol-d4
HY-B0216S2-01Ethynyl Estradiol-13C2

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