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23653-01-2 | Cholest-5-en-3-ol, 20-hydroperoxy-, (3β)-
CAS No: 23653-01-2 Catalog No: AG002O20 MDL No:
Product Description
Catalog Number:
AG002O20
Chemical Name:
Cholest-5-en-3-ol, 20-hydroperoxy-, (3β)-
CAS Number:
23653-01-2
Molecular Formula:
C27H46O3
Molecular Weight:
418.6523
IUPAC Name:
(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroperoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI:
InChI=1S/C27H46O3/c1-18(2)7-6-14-27(5,30-29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChI Key:
HYNNOUOGQPRXDQ-APGJSSKUSA-N
SMILES:
OO[C@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)(CCCC(C)C)C
UNII:
491K3LYV0F
Properties
Complexity:
657
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
418.345g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
418.662g/mol
Monoisotopic Mass:
418.345g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
49.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
Literature
| Title | Journal |
|---|---|
| HPLC method for quantification and characterization of cholesterol and its oxidation products in eggs. | Lipids 20060601 |
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