chempirical

7-Ketolithocholic acid

C24H38O4CAS 4651-67-6390.56 g/mol

Open in Covalent MOL file
OHOOOH
AlcoholCarboxylic acidKetone

Properties

Molecular formula
C24H38O4
Molar mass
390.56 g/mol
Exact mass
390.2770 Da
Melting point
202–203 °C
logP
4.69Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4
Stereocentres
R, R, S, R, S, R, S, S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
4651-67-6
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
DXOCDBGWDZAYRQ-AURDAFMXSA-N
InChI
InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1

Weigh it out

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

Names and synonyms

19 names · show all
  • 5β-Cholan-24-oic acid, 3α-hydroxy-7-oxo-
  • Cholan-24-oic acid, 3-hydroxy-7-oxo-, (3α,5β)-
  • 5β-Cholanic acid, 3α-hydroxy-7-oxo-
  • (3α,5β)-3-Hydroxy-7-oxocholan-24-oic acid
  • 3α-Hydroxy-7-oxo-5β-cholanoic acid
  • 7-Ketochenodeoxycholic acid
  • 7-Oxolithocholic acid
  • 7-Oxo-3α-hydroxycholan-24-oic acid
  • 3α-Hydroxy-7-oxo-5β-cholanic acid
  • 5β-Cholanic acid-3α-ol-7-one
  • 3α-Hydroxy-7-oxo-5β-cholan-24-oic acid
  • Nutriacholic acid
  • NSC 226118
  • 7-Keto-Lithocholic acid
  • 3α-Hydroxy-7-oxo-5β-cholic acid
  • 3α-Hydroxy-7-keto-5β-cholanic acid
  • 7K-LCA
  • 3α-Hydroxy-7-keto-5β-cholan-24-oic acid
  • Keto-Lithocholic acid

Work with 7-Ketolithocholic acid

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

Methyl (3α,5β)-3-hydroxy-7-oxocholan-24-oate10538-59-774 % similar Lithocholic acid434-13-973 % similar Ursodeoxycholic acid128-13-271 % similar Chenodeoxycholic acid474-25-971 % similar Hyodeoxycholic acid83-49-864 % similar Deoxycholic acid83-44-360 % similar Cholic acid81-25-459 % similar Obeticholic acid459789-99-259 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Bis(2-ethylhexyl) phthalate117-81-7 Di-n-octyl phthalate117-84-0 Diisooctyl phthalate27554-26-3 Bis(2-ethylhexyl) terephthalate6422-86-2

Elsewhere

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