chempirical

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

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

Weigh it out

Type any one amount. The others follow from the molar mass.

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 7-Dehydrocholesterol434-16-250 % similar 7-Ketolithocholic acid4651-67-649 % similar Lithocholic acid434-13-949 % similar Hyodeoxycholic acid83-49-849 % similar 5α-Cholestane481-21-048 % similar Methyl (3α,5β)-3-hydroxy-7-oxocholan-24-oate10538-59-747 % 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