Dehydrocholic acid

C₂₄H₃₄O₅CAS 81-23-2402.53 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₂₄H₃₄O₅
Molar mass: 402.53 g/mol
Exact mass: 402.2406 Da
Melting point: 237 °C
logP: 4.07Crippen estimate
Polar surface area: 88.5 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4
Stereocentres: R, R, S, R, S, S, S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 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

81-23-2

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

InChIKey

OHXPGWPVLFPUSM-KLRNGDHRSA-N

InChI

InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1

Weigh it out

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

Names and synonyms

40 names · show all

Dehychol
Cholan-24-oic acid, 3,7,12-trioxo-, (5β)-
5β-Cholan-24-oic acid, 3,7,12-trioxo-
(5β)-3,7,12-Trioxocholan-24-oic acid
Acolen
Bilidren
Bilostat
Cholagon
Cholic acid, dehydro-
Chologon
Deidrocolico vita
Didrocolo
Decholin
Erebile
Felacrinos
Hykolex
Ketocholanic acid
Oxycholin
Procholon
Triketocholanic acid
3,7,12-Triketo-5β-cholanic acid
3,7,12-Triketocholanic acid
3,7,12-Triketo-5β-cholanoic acid
3,7,12-Trioxo-5β-cholanic acid
3,7,12-Trioxocholanic acid
Dilabil
DHC
Cholimed
Dehycon
Didocol
Dehystolin
Sanocholen
Drenobyl
Novocolin
3,7,12-Trioxo-5β-cholan-24-oic acid
Hydrochol
3,7,12-Tri-keto-5β-Cholan-24-oic acid
Cholepatin
Cholan DH
NSC 8796

Work with Dehydrocholic 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 dehydrocholate145-41-5Salt

Similar compounds

7-Ketolithocholic acid4651-67-655 % similar Lithocholic acid434-13-942 % similar Ursodeoxycholic acid128-13-241 % similar Chenodeoxycholic acid474-25-941 % similar Cholestanone26264-62-041 % similar Methyl (3α,5β)-3-hydroxy-7-oxocholan-24-oate10538-59-741 % similar Deoxycholic acid83-44-339 % similar Cholic acid81-25-438 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

21-Hydroxy-17-(1-oxopropoxy)pregn-4-ene-3,20-dione19608-29-8 Gamabufotalin465-11-2 Telocinobufagin472-26-4

Elsewhere

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