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157636-45-8 | Cholest-4-en-3-one, 17-hydroxy- (9CI)
CAS No: 157636-45-8 Catalog No: AG001PL7 MDL No:
Product Description
Catalog Number:
AG001PL7
Chemical Name:
Cholest-4-en-3-one, 17-hydroxy- (9CI)
CAS Number:
157636-45-8
Molecular Formula:
C27H44O2
Molecular Weight:
400.6371
IUPAC Name:
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C27H44O2/c1-18(2)7-6-8-19(3)27(29)16-13-24-22-10-9-20-17-21(28)11-14-25(20,4)23(22)12-15-26(24,27)5/h17-19,22-24,29H,6-16H2,1-5H3/t19-,22-,23+,24+,25+,26+,27+/m1/s1
InChI Key:
JPZQAAAKHXFVKO-AHXUHXIQSA-N
SMILES:
CC(CCC[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C
Properties
Complexity:
678
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
400.334g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
400.647g/mol
Monoisotopic Mass:
400.334g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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