Deoxycholic acid

C24H40O4CAS 83-44-3392.58 g/mol

Open in Covalent MOL file
OHOOHHO
AlcoholCarboxylic acid

Properties

Molecular formula
C24H40O4
Molar mass
392.58 g/mol
Exact mass
392.2927 Da
Melting point
176–178 °C
pKa
6.58
Water solubility
221 g/L
logP
4.48Crippen estimate
Polar surface area
77.8 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
4
Stereocentres
R, R, S, R, R, R, S, S, S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 49 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
83-44-3
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey
KXGVEGMKQFWNSR-LLQZFEROSA-N
InChI
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/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

23 names · show all
  • Cholan-24-oic acid, 3,12-dihydroxy-, (3α,5β,12α)-
  • 5β-Cholan-24-oic acid, 3α,12α-dihydroxy-
  • (3α,5β,12α)-3,12-Dihydroxycholan-24-oic acid
  • Cholic acid, deoxy-
  • Cholorebic
  • Degalol
  • Deoxycholatic acid
  • Desoxycholic acid
  • 3α,12α-Dihydroxycholanic acid
  • 3α,12α-Dihydroxy-5β-cholanoic acid
  • Droxolan
  • 17β-[1-Methyl-3-carboxypropyl]-etiocholane-3α,12α-diol
  • 3α,12α-Dihydroxy-5β-cholanic acid
  • Cholerebic
  • Pyrochol
  • Septochol
  • 3α,12α-Dihydroxy-5β-cholan-24-oic acid
  • 5β-Deoxycholic acid
  • 5β-Cholanic acid-3α,12α-diol
  • 7-Deoxycholic acid
  • NSC 8797
  • ATX 101
  • Kybella

Work with Deoxycholic 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 deoxycholate302-95-4Salt

Similar compounds

23-Nordeoxycholic acid53608-86-984 % similar Glycodeoxycholic acid360-65-681 % similar Lithocholic acid434-13-978 % similar Cholic acid81-25-475 % similar Sodium glycodeoxycholate16409-34-066 % similar Sodium taurodeoxycholate1180-95-662 % similar Glycocholic acid475-31-061 % similar 7-Ketolithocholic acid4651-67-660 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ursodeoxycholic acid128-13-2 Chenodeoxycholic acid474-25-9 Hyodeoxycholic acid83-49-8

Elsewhere

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