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16826-35-0 | Cholesta-4,7-dien-3-one
CAS No: 16826-35-0 Catalog No: AG001XYV MDL No:
Product Description
Catalog Number:
AG001XYV
Chemical Name:
Cholesta-4,7-dien-3-one
CAS Number:
16826-35-0
Molecular Formula:
C27H42O
Molecular Weight:
382.6218
IUPAC Name:
(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,17-19,23-25H,6-9,11-16H2,1-5H3/t19-,23-,24+,25+,26+,27-/m1/s1
InChI Key:
SLFZVVVDTKTSRR-JRFVBUDKSA-N
SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2=CC(=O)CC[C@]12C)C)C
Properties
Complexity:
682
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
382.324g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
382.632g/mol
Monoisotopic Mass:
382.324g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.7
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