6-Ketocholestanol

C27H46O2CAS 1175-06-0402.66 g/mol

Open in Covalent MOL file
OOH
AlcoholKetone

Properties

Molecular formula
C27H46O2
Molar mass
402.66 g/mol
Exact mass
402.3498 Da
Melting point
143–144 °C
logP
6.65Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
5
Stereocentres
R, R, S, S, S, S, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1175-06-0
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
JQMQKOQOLPGBBE-ZNCJEFCDSA-N
InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,26-,27-/m1/s1

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Names and synonyms

8 names
  • Cholestan-6-one, 3-hydroxy-, (3β,5α)-
  • 5α-Cholestan-6-one, 3β-hydroxy-
  • (3β,5α)-3-Hydroxycholestan-6-one
  • 3β-Hydroxy-5α-cholestan-6-one
  • 5α-Cholestan-3β-ol-6-one
  • YS 164
  • 6-Oxocholestanol
  • NSC 178278

Work with 6-Ketocholestanol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cholestanol80-97-764 % similar Cholesterol57-88-556 % similar Cholestanone26264-62-052 % similar 7-Dehydrocholesterol434-16-250 % similar 7-Ketolithocholic acid4651-67-649 % similar Lithocholic acid434-13-949 % similar Hyodeoxycholic acid83-49-849 % similar Cholestenone601-57-048 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

25-Hydroxycholesterol2140-46-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook