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Home Other Building Blocks 2-hydroxyethynylestradiol

2-hydroxyethynylestradiol

CAS No.:
50394-89-3
Catalog Number:
AG00DBVT
Molecular Formula:
Molecular Weight:
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Product Description
Catalog Number:
AG00DBVT
Chemical Name:
2-hydroxyethynylestradiol
CAS Number:
50394-89-3
MDL Number:
MFCD00871826
IUPAC Name:
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2,3,17-triol
InChI:
InChI=1S/C20H24O3/c1-3-20(23)9-7-16-14-5-4-12-10-17(21)18(22)11-15(12)13(14)6-8-19(16,20)2/h1,10-11,13-14,16,21-23H,4-9H2,2H3/t13-,14+,16-,19-,20-/m0/s1
InChI Key:
KQJCDKMHNQVWDV-BKRJIHRRSA-N
UNII:
L6WVG03IXG
Properties
Complexity:
536  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
312.173g/mol
Formal Charge:
0
Heavy Atom Count:
23  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
312.409g/mol
Monoisotopic Mass:
312.173g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3  
Literature
Title Journal
Mechanism-based inactivation of cytochrome P450 3A4 by 17 alpha-ethynylestradiol: evidence for heme destruction and covalent binding to protein. The Journal of pharmacology and experimental therapeutics 20020401
Properties