23-Nordeoxycholic acid

C23H38O4CAS 53608-86-9378.55 g/mol

Open in Covalent MOL file
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AlcoholCarboxylic acid

Properties

Molecular formula
C23H38O4
Molar mass
378.55 g/mol
Exact mass
378.2770 Da
logP
4.09Crippen estimate
Polar surface area
77.8 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
3
Stereocentres
R, R, S, R, S, S, R, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
53608-86-9
SMILES
C[C@H](CC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChIKey
PLRQOCVIINWCFA-AHFDLSHQSA-N
InChI
InChI=1S/C23H38O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,19+,20+,22+,23-/m1/s1

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Names and synonyms

12 names
  • (3R)-3-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
  • 23-Nor-deoxycholic acid
  • 24-Norcholan-23-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-
  • 23-Nor-5 beta-cholanic acid, 3 alpha, 12 alpha diol
  • Nor-desoxycholic acid
  • Nordeoxycholic acid
  • 23-Nor-DCA
  • (3Alpha,5beta,12alpha)-3,12-Dihydroxy-24-norcholan-23-oic Acid
  • 24-Nor-3alpha,12alpha-dihydroxy-5beta-cholan-23-oic acid
  • 3,12-Dihydroxy-nor-cholanic Acid
  • 23-Nor-5beta-cholanic acid, 3alpha, 12alpha diol
  • 3,12-Dihydroxy-norcholanic acid

Reactions

Work with 23-Nordeoxycholic 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

Deoxycholic acid83-44-384 % similar Glycodeoxycholic acid360-65-673 % similar Sodium deoxycholate302-95-467 % similar Cholic acid81-25-465 % similar Lithocholic acid434-13-964 % similar Sodium glycodeoxycholate16409-34-060 % similar Glycocholic acid475-31-058 % similar Sodium taurodeoxycholate1180-95-657 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Arachidonoylglycerol53847-30-6

Elsewhere

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