chempirical

Methyl (3α,5β)-3-hydroxy-7-oxocholan-24-oate

C25H40O4CAS 10538-59-7404.59 g/mol

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AlcoholEsterKetone

Properties

Molecular formula
C25H40O4
Molar mass
404.59 g/mol
Exact mass
404.2927 Da
Melting point
103–104 °C
logP
4.77Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4
Stereocentres
R, R, S, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
10538-59-7
SMILES
COC(=O)CC[C@@H](C)[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
FNBYYFMYNRYPPC-YLOOLPOOSA-N
InChI
InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-20,23,26H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,23+,24+,25-/m1/s1

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

Names and synonyms

9 names
  • 3α-Hydroxy-7-oxo-5β-cholan-24-oic acid methyl ester
  • Cholan-24-oic acid, 3-hydroxy-7-oxo-, methyl ester, (3α,5β)-
  • 5β-Cholanic acid, 3α-hydroxy-7-oxo-, methyl ester
  • 5β-Cholan-24-oic acid, 3α-hydroxy-7-oxo-, methyl ester
  • Methyl 7-keto-3α-hydroxy-5β-cholanoate
  • Methyl 3α-hydroxy-7-oxo-5β-cholan-24-oate
  • Methyl 3α-hydroxy-7-oxo-5β-cholanoate
  • 7-Ketolithocholic acid methyl ester
  • Methyl 3α-hydroxy-7-keto-5β-cholanate

Work with Methyl (3α,5β)-3-hydroxy-7-oxocholan-24-oate

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

7-Ketolithocholic acid4651-67-674 % similar Methyl cholate1448-36-862 % similar Lithocholic acid434-13-953 % similar Ursodeoxycholic acid128-13-252 % similar Chenodeoxycholic acid474-25-952 % similar 6-Ketocholestanol1175-06-047 % similar Glycochenodeoxycholic acid640-79-947 % similar Glycoursodeoxycholic acid64480-66-647 % similar

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

Elsewhere

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