Hyodeoxycholic acid

C24H40O4CAS 83-49-8392.58 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
198.5 °C
logP
4.48Crippen estimate
Polar surface area
77.8 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
4
Stereocentres
R, R, S, S, S, R, R, R, S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 33 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
83-49-8
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
DGABKXLVXPYZII-SIBKNCMHSA-N
InChI
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1

Weigh it out

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

Names and synonyms

14 names · show all
  • Cholan-24-oic acid, 3,6-dihydroxy-, (3α,5β,6α)-
  • 5β-Cholan-24-oic acid, 3α,6α-dihydroxy-
  • 5β-Cholanic acid, 3α,6α-dihydroxy-
  • (3α,5β,6α)-3,6-Dihydroxycholan-24-oic acid
  • 3α,6α-Dihydroxy-5β-cholanoic acid
  • 3α,6α-Dihydroxy-5β-cholanic acid
  • Hyodesoxycholic acid
  • α-Hyodeoxycholic acid
  • 3α,6α-Dihydroxy-5β-cholan-24-oate
  • 6α-Hydroxylithocholic acid
  • 3α,6α-Dihydroxy-5β-cholan-24-oic acid
  • 7-Deoxyhyocholic acid
  • Iodeoxycholic acid
  • NSC 60672

Work with Hyodeoxycholic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium hyodeoxycholate10421-49-5Salt

Similar compounds

Lithocholic acid434-13-974 % similar Obeticholic acid459789-99-267 % similar 7-Ketolithocholic acid4651-67-664 % similar Cholic acid81-25-462 % similar Glycochenodeoxycholic acid640-79-960 % similar Glycoursodeoxycholic acid64480-66-660 % similar Cholenic acid5255-17-460 % similar Glycocholic acid475-31-051 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ursodeoxycholic acid128-13-2 Chenodeoxycholic acid474-25-9 Deoxycholic acid83-44-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia