Inositol nicotinate

C42H30N6O12CAS 6556-11-2810.73 g/mol

Open in Covalent MOL file
OOOONOONOONOONOONN
Ester

Properties

Molecular formula
C42H30N6O12
Molar mass
810.73 g/mol
Exact mass
810.1922 Da
Melting point
254.6 °C
logP
3.72Crippen estimate
Polar surface area
235.1 Ų
H-bond donors / acceptors
0 / 18
Rotatable bonds
12
Stereocentres
S, R, r, S, R, sin 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
6556-11-2
SMILES
O=C(O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1
InChIKey
MFZCIDXOLLEMOO-GYSGTQPENA-N
InChI
InChI=1/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H/t31-,32-,33-,34+,35-,36-

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Names and synonyms

21 names · show all
  • Myo-Inositol, hexa-3-pyridinecarboxylate
  • Inositol, hexanicotinate, myo-
  • Nicotinic acid, hexaester with myo-inositol
  • Esantene
  • Hexanicit
  • Hexanicotinoyl inositol
  • Hexanicotol
  • Hexopal
  • Inositol niacinate
  • Linodil
  • Myo-Inositol hexanicotinate
  • meso-Inositol hexanicotinate
  • Dilcit
  • Dilexpal
  • Mesotal
  • Mesonex
  • Palohex
  • Inositol hexanicotinate
  • 3-Pyridinecarboxylic acid, 1,2,3,4,5,6-cyclohexanehexayl ester
  • Inositol hexaniacinate
  • Hamovannid

Work with Inositol nicotinate

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

Nicotinic anhydride16837-38-070 % similar Methyl nicotinate93-60-764 % similar Phenyl 3-pyridinecarboxylate3468-53-960 % similar Ethyl nicotinate614-18-658 % similar Benzyl nicotinate94-44-055 % similar Butyl nicotinate6938-06-353 % similar Hexyl nicotinate23597-82-250 % similar 3-Acetylpyridine350-03-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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