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(5beta)-Cholestan-3-One
[CAS# 601-53-6]

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Identification
Name (5beta)-Cholestan-3-One
Synonyms (5R,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-Dimethylhexyl]-10,13-Dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-One; Nsc 119031; 5-Beta-Cholestan-3-One
Molecular Structure CAS#: 601-53-6, (5beta)-Cholestan-3-One
Molecular Formula C27H46O
Molecular Weight 386.66
CAS Registry Number 601-53-6
EINECS 210-003-0
SMILES [C@@]14(C)[C@H]([C@H]2[C@H](CC1)[C@]3(C)[C@H](CC2)CC(CC3)=O)CC[C@@H]4[C@@H](CCCC(C)C)C
InChI 1S/C27H46O/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/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey PESKGJQREUXSRR-JDIFZLMISA-N
Properties
Density 0.953g/cm3 (Cal.)
Boiling point 452.886°C at 760 mmHg (Cal.)
Flash point 219.293°C (Cal.)
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