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31020-67-4 | Pregnane-21-nitrile, 3-oxo-, (5β)- (9CI)
CAS No: 31020-67-4 Catalog No: AG0031XQ MDL No:
Product Description
Catalog Number:
AG0031XQ
Chemical Name:
Pregnane-21-nitrile, 3-oxo-, (5β)- (9CI)
CAS Number:
31020-67-4
Molecular Formula:
C21H31NO
Molecular Weight:
313.4769
IUPAC Name:
2-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)acetonitrile
InChI:
InChI=1S/C21H31NO/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22)5-3-15-13-16(23)7-10-21(15,19)2/h14-15,17-19H,3-11,13H2,1-2H3
InChI Key:
YSGOVZOJQGEJRH-UHFFFAOYSA-N
SMILES:
N#CC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2
Properties
Complexity:
559
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.241g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
313.485g/mol
Monoisotopic Mass:
313.241g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
7
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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