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Ethynodiol Impurity 1

CAT: 1596-AR-E02101-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E02101-02Size:25 Units
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CAS Number
64850-62-0
Synonyms
(8R,9S,10R,13S,14S,17R) -17-ethynyl-13-methyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate;19-Nor-17?-pregna-3,5-dien-20-yn-17-ol Acetate;17?-Ethinyl-17?-acetoxy-3,5-estradiene
Molecular Formula
C22H28O2
Molecular Weight
324.46
API Name
Ethynodiol

Chemical Information

[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CAS Number64850-62-0
PubChem CID169439923
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Molecular FormulaC22H28O2
Molecular Weight324.5
XLogP4.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity663
SMILES
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@H]3CCC=C4)C)C#C
InChI
InChI=1S/C22H28O2/c1-4-22(24-15(2)23)14-12-20-19-10-9-16-7-5-6-8-17(16)18(19)11-13-21(20,22)3/h1,5,7,9,17-20H,6,8,10-14H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
InChIKey
TYNGLPZQWLTLTF-ZCPXKWAGSA-N
Chemical Structure
2D Structure
2D structure of [(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CAS: 64850-62-0
CID: 169439923
Formula: C22H28O2
MW: 324.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.5
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass324.208930132
Monoisotopic Mass324.208930132
Topological Polar Surface Area26.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TRC-E932120-50MGEthynodiol
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