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116256-35-0 | Androst-4-ene-17-carbonitrile, 9,17-dihydroxy-3-oxo-, (17α)-
CAS No: 116256-35-0 Catalog No: AG000C1Y MDL No:
Product Description
Catalog Number:
AG000C1Y
Chemical Name:
Androst-4-ene-17-carbonitrile, 9,17-dihydroxy-3-oxo-, (17α)-
CAS Number:
116256-35-0
Molecular Formula:
C20H27NO3
Molecular Weight:
329.4333
IUPAC Name:
(8S,10S,13S,14S)-9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
InChI:
InChI=1S/C20H27NO3/c1-17-7-5-14(22)11-13(17)3-4-16-15-6-8-19(23,12-21)18(15,2)9-10-20(16,17)24/h11,15-16,23-24H,3-10H2,1-2H3/t15-,16-,17-,18-,19?,20?/m0/s1
InChI Key:
UHCRRDZEBITSMZ-ZLHCHQMRSA-N
SMILES:
N#CC1(O)CC[C@@H]2[C@]1(C)CC[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)O
EC Number:
601-418-1
Properties
Complexity:
690
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
329.199g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
329.44g/mol
Monoisotopic Mass:
329.199g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
81.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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