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31020-65-2 | Pregn-4-ene-21-nitrile, 3-oxo- (8CI,9CI)
CAS No: 31020-65-2 Catalog No: AG0031XR MDL No:
Product Description
Catalog Number:
AG0031XR
Chemical Name:
Pregn-4-ene-21-nitrile, 3-oxo- (8CI,9CI)
CAS Number:
31020-65-2
Molecular Formula:
C21H29NO
Molecular Weight:
311.4611
IUPAC Name:
2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
InChI:
InChI=1S/C21H29NO/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/h13-14,17-19H,3-11H2,1-2H3/t14-,17+,18+,19+,20-,21+/m1/s1
InChI Key:
TUAZDZYCCPGYGC-CBQIQWOPSA-N
SMILES:
N#CC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
NSC Number:
80628
Properties
Complexity:
611
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
311.225g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
311.469g/mol
Monoisotopic Mass:
311.225g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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