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144940-53-4 | Androstane-5-carbonitrile, 3,11,17-trioxo-, (5α)- (9CI)
CAS No: 144940-53-4 Catalog No: AG001KE6 MDL No:
Product Description
Catalog Number:
AG001KE6
Chemical Name:
Androstane-5-carbonitrile, 3,11,17-trioxo-, (5α)- (9CI)
CAS Number:
144940-53-4
Molecular Formula:
C20H25NO3
Molecular Weight:
327.4174
IUPAC Name:
(5R,8S,9S,10R,13S,14S)-10,13-dimethyl-3,11,17-trioxo-2,4,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5-carbonitrile
InChI:
InChI=1S/C20H25NO3/c1-18-10-15(23)17-13(14(18)3-4-16(18)24)6-8-20(11-21)9-12(22)5-7-19(17,20)2/h13-14,17H,3-10H2,1-2H3/t13-,14-,17+,18-,19+,20-/m0/s1
InChI Key:
KTCCSAJITZHMGX-DTVKZUOLSA-N
SMILES:
N#C[C@]12CC[C@@H]3[C@@H]([C@@]2(C)CCC(=O)C1)C(=O)C[C@]1([C@H]3CCC1=O)C
Properties
Complexity:
703
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
327.183g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
327.424g/mol
Monoisotopic Mass:
327.183g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
75A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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