chempirical

Methyl cholate

C25H42O5CAS 1448-36-8422.61 g/mol

Open in Covalent MOL file
OOOHOHHO
AlcoholEster

Properties

Molecular formula
C25H42O5
Molar mass
422.61 g/mol
Exact mass
422.3032 Da
Melting point
155 °C
logP
3.54Crippen estimate
Polar surface area
87.0 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
4
Stereocentres
R, R, S, R, R, S, R, S, S, S, Rin SMILES atom order

Identifiers

CAS number
1448-36-8
SMILES
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey
DLYVTEULDNMQAR-SRNOMOOLSA-N
InChI
InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3α,5β,7α,12α)-
  • Cholic acid, methyl ester
  • Methyl 3α,7α,12α-trihydroxy-5β-cholanoate
  • Methyl 3α,7α,12α-trihydroxy-5β-cholan-24-oate
  • NSC 126794
  • Methyl 3α,7α,12α-trihydroxy-5β-cholan-24-ate

Work with Methyl cholate

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

Cholic acid81-25-477 % similar Sodium cholate361-09-172 % similar Glycocholic acid475-31-068 % similar Sodium glycocholate863-57-064 % similar Taurocholic acid81-24-362 % similar Methyl (3α,5β)-3-hydroxy-7-oxocholan-24-oate10538-59-762 % similar Sodium taurocholate145-42-661 % similar Ursodeoxycholic acid128-13-259 % similar

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

Same formula

Stearyl gallate10361-12-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook