chempirical

Glycodeoxycholic acid

C26H43NO5CAS 360-65-6449.63 g/mol

Open in Covalent MOL file
ONHOHOOHHO
AlcoholCarboxylic acid

Properties

Molecular formula
C26H43NO5
Molar mass
449.63 g/mol
Exact mass
449.3141 Da
Melting point
184 °C
logP
4.43Crippen estimate
Polar surface area
110.3 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
6
Stereocentres
R, R, S, R, R, R, S, S, S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 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
360-65-6
SMILES
C[C@H](CCC(O)=NCC(=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
WVULKSPCQVQLCU-BUXLTGKBSA-N
InChI
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1

Weigh it out

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

Names and synonyms

12 names
  • Glycine, N-[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]-
  • Glycine, N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-
  • 5β-Cholan-24-amide, N-(carboxymethyl)-3α,12α-dihydroxy-
  • Cholane, glycine deriv.
  • N-[(3α,5β,12α)-3,12-Dihydroxy-24-oxocholan-24-yl]glycine
  • Deoxycholic acid glycine conjugate
  • Deoxycholylglycine
  • Glycodesoxycholic acid
  • Glycyldeoxycholic acid
  • Deoxyglycocholic acid
  • 3α,12α-Dihydroxy-5β-cholanic acid-24-glycine
  • ZINC 08837267

Work with Glycodeoxycholic 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 glycodeoxycholate16409-34-0Salt

Similar compounds

Deoxycholic acid83-44-381 % similar Glycocholic acid475-31-078 % similar 23-Nordeoxycholic acid53608-86-973 % similar Sodium deoxycholate302-95-466 % similar Lithocholic acid434-13-963 % similar Cholic acid81-25-461 % similar Taurocholic acid81-24-356 % similar Sodium taurodeoxycholate1180-95-656 % similar

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

Same formula

Glycochenodeoxycholic acid640-79-9 Glycoursodeoxycholic acid64480-66-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia