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C42H75N3O15CAS 86303-23-3862.07 g/mol

Open in Covalent MOL file
ONHNOHOOHOHOHHOHNOHOOHHOHOHOOHHO
AlcoholAmide

Properties

Molecular formula
C42H75N3O15
Molar mass
862.07 g/mol
Exact mass
861.5198 Da
logP
-1.21Crippen estimate
Polar surface area
328.3 Ų
H-bond donors / acceptors
14 / 15
Rotatable bonds
22
Stereocentres
R, R, S, R, R, R, S, R, R, R, S, R, R, R, S, S, S, Rin SMILES atom order

Identifiers

CAS number
86303-23-3
SMILES
C[C@H](CCC(=O)N(CCCN=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCN=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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
OJSUWTDDXLCUFR-HGZMBBKESA-N
InChI
InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1

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Names and synonyms

4 names
  • D-Gluconamide, N,N′-[[[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]imino]di-3,1-propanediyl]bis-
  • Cholane, D-gluconamide deriv.
  • N,N′-[[[(3α,5β,12α)-3,12-Dihydroxy-24-oxocholan-24-yl]imino]di-3,1-propanediyl]bis[D-gluconamide]
  • N,N′-Bis(3-D-gluconamidopropyl)deoxycholamide

Work with Deoxy-bigchap

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 acid83-44-359 % similar Glycodeoxycholic acid360-65-655 % similar Sodium deoxycholate302-95-452 % similar Cholic acid81-25-449 % similar Sodium glycodeoxycholate16409-34-048 % similar Glycocholic acid475-31-046 % similar Sodium taurodeoxycholate1180-95-646 % similar Lithocholic acid434-13-946 % similar

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

Elsewhere

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