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132639-68-0 | Androst-4-ene-17-carbonitrile, 17-[(ethoxycarbonyl)oxy]-3-oxo-, (17α)- (9CI)
CAS No: 132639-68-0 Catalog No: AG0010XB MDL No:
Product Description
Catalog Number:
AG0010XB
Chemical Name:
Androst-4-ene-17-carbonitrile, 17-[(ethoxycarbonyl)oxy]-3-oxo-, (17α)- (9CI)
CAS Number:
132639-68-0
Molecular Formula:
C23H31NO4
Molecular Weight:
385.4965
IUPAC Name:
[(8R,9S,10R,13S,14S)-17-cyano-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ethyl carbonate
InChI:
InChI=1S/C23H31NO4/c1-4-27-20(26)28-23(14-24)12-9-19-17-6-5-15-13-16(25)7-10-21(15,2)18(17)8-11-22(19,23)3/h13,17-19H,4-12H2,1-3H3/t17-,18+,19+,21+,22+,23?/m1/s1
InChI Key:
ZVAOAJHHLVZEAV-UCPDIXLFSA-N
SMILES:
CCOC(=O)OC1(C#N)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Properties
Complexity:
779
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
385.225g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
385.504g/mol
Monoisotopic Mass:
385.225g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
76.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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