chempirical

Ursodeoxycholic acid

C24H40O4CAS 128-13-2392.58 g/mol

Open in Covalent MOL file
OHOOHOH
AlcoholCarboxylic acid

Properties

Molecular formula
C24H40O4
Molar mass
392.58 g/mol
Exact mass
392.2927 Da
Melting point
203 °C
logP
4.48Crippen estimate
Polar surface area
77.8 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
4
Stereocentres
R, R, S, R, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
128-13-2
SMILES
C[C@H](CCC(=O)O)[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]3CC[C@]12C
InChIKey
RUDATBOHQWOJDD-UZVSRGJWSA-N
InChI
InChI=1S/C24H40O4/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/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

Weigh it out

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

Names and synonyms

42 names · show all
  • Cholan-24-oic acid, 3,7-dihydroxy-, (3α,5β,7β)-
  • 5β-Cholan-24-oic acid, 3α,7β-dihydroxy-
  • 5β-Cholanic acid, 3α,7β-dihydroxy-
  • (3α,5β,7β)-3,7-Dihydroxycholan-24-oic acid
  • 17β-(1-Methyl-3-carboxypropyl)etiocholane-3α,7β-diol
  • Ursocholic acid, deoxy-
  • Ursodesoxycholic acid
  • 3α,7β-Dihydroxy-5β-cholan-24-oate
  • 3α,7β-Dihydroxycholanic acid
  • 3α,7β-Dihydroxy-5β-cholanic acid
  • 3α,7β-Dihydroxy-5β-cholanoic acid
  • 7β-Hydroxylithocholic acid
  • 3α,7β-Dihydroxy-5β-cholan-24-oic acid
  • Urso
  • Actigall
  • Ursodiol
  • Deursil
  • Desocol
  • Ursofalk
  • Ursochol
  • Cholit-ursan
  • Ursacol
  • Destolit
  • Paptarom
  • Arsacol
  • Urdes
  • Solutrat
  • Lyeton
  • Ursobilin
  • Ursolvan
  • Ursodamor
  • Delursan
  • Desol
  • Litursol
  • NSC 683769
  • Adursal
  • UDCA
  • Ursic acid
  • Ursosan
  • Ursocol
  • Ursogall
  • Urosiol

Work with Ursodeoxycholic 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

Glycochenodeoxycholic acid640-79-979 % similar Glycoursodeoxycholic acid64480-66-679 % similar Cholic acid81-25-479 % similar Lithocholic acid434-13-975 % similar 7-Ketolithocholic acid4651-67-671 % similar Obeticholic acid459789-99-269 % similar Glycocholic acid475-31-064 % similar Ursodoxicoltaurine14605-22-263 % similar

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

Same formula

Chenodeoxycholic acid474-25-9 Deoxycholic acid83-44-3 Hyodeoxycholic acid83-49-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook