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Ethinylestradiol EP Impurity J

CAT: 1299-RM-E201410-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E201410-01Size:10 mg
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CAS Number
15071-66-6
Synonyms
(8R,9S,13S,14S,17R) -17-ethynyl-1,13-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Molecular Formula
C21H26O2
Molecular Weight
310.43
Target Alternative Name
Ethinylestradiol
Product Name Synonym
(8R,9S,13S,14S,17R) -17-ethynyl-1,13-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

Chemical Information

1-Methyl-ethinylestradiol
CAS Number15071-66-6
PubChem CID232402
IUPAC Name(8R,9S,13S,14S,17R)-17-ethynyl-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC21H26O2
Molecular Weight310.4
XLogP4
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity533
SMILES
CC1=CC(=CC2=C1[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@]4(C#C)O)C)O
InChI
InChI=1S/C21H26O2/c1-4-21(23)10-8-18-16-6-5-14-12-15(22)11-13(2)19(14)17(16)7-9-20(18,21)3/h1,11-12,16-18,22-23H,5-10H2,2-3H3/t16-,17+,18+,20+,21+/m1/s1
InChIKey
DNVMUVXCXXCYEH-JOTVOLILSA-N
Chemical Structure
2D Structure
2D structure of 1-Methyl-ethinylestradiol
CAS: 15071-66-6
CID: 232402
Formula: C21H26O2
MW: 310.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.4
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass310.193280068
Monoisotopic Mass310.193280068
Topological Polar Surface Area40.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity533
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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