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31020-69-6 | Pregnane-21-nitrile, 3-hydroxy-, (3β,5β)- (9CI)
CAS No: 31020-69-6 Catalog No: AG0031XO MDL No:
Product Description
Catalog Number:
AG0031XO
Chemical Name:
Pregnane-21-nitrile, 3-hydroxy-, (3β,5β)- (9CI)
CAS Number:
31020-69-6
Molecular Formula:
C21H33NO
Molecular Weight:
315.4928
IUPAC Name:
2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)acetonitrile
InChI:
InChI=1S/C21H33NO/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/h14-19,23H,3-11,13H2,1-2H3
InChI Key:
OPCMXKMPHKWUSD-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)CC[C@@H](C2)O
Properties
Complexity:
521
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.256g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
315.501g/mol
Monoisotopic Mass:
315.256g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44A^2
Undefined Atom Stereocenter Count:
8
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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