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Ethynyl Estradiol 17-Acetate

CAT: 0572-TRC-E685130-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E685130-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
21221-29-4
Synonyms
19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 17-acetate, (17α)-; 19-Nor-17α-pregna-1,3,5(10)-trien-20-yne-3,17-diol, 17-acetate (8CI); 17-Ethynylestra-1,3,5(10)-triene-3,17β-diol 17-acetate
Hazard Statement
No Data Available
Smiles
CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C#C
Molecular Formula
C22 H26 O3
Molecular Weight
338.44
InChI
InChI=1S/C22H26O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,6,8,13,18-20,24H,5,7,9-12H2,2-3H3/t18-,19-,20+,21+,22+/m1/s1
Additionnal Information
IUPAC name: [(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
Shipping Conditions
Room Temperature

Chemical Information

Ethynyl Estradiol 17-Acetate
CAS Number21221-29-4
PubChem CID10914719
IUPAC Name[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
Molecular FormulaC22H26O3
Molecular Weight338.4
XLogP4.2
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity604
SMILES
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C)C#C
InChI
InChI=1S/C22H26O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,6,8,13,18-20,24H,5,7,9-12H2,2-3H3/t18-,19-,20+,21+,22+/m1/s1
InChIKey
SZCORSRXZZKFQZ-AANPDWTMSA-N
Chemical Structure
2D Structure
2D structure of Ethynyl Estradiol 17-Acetate
CAS: 21221-29-4
CID: 10914719
Formula: C22H26O3
MW: 338.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight338.4
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass338.18819469
Monoisotopic Mass338.18819469
Topological Polar Surface Area46.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity604
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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