chempirical

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

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-

Weigh it out

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

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

Methyl nicotinate93-60-764 % similar Phenyl 3-pyridinecarboxylate3468-53-960 % similar Benzyl nicotinate94-44-055 % similar Butyl nicotinate6938-06-353 % similar Hexyl nicotinate23597-82-250 % similar 3-Acetylpyridine350-03-850 % similar N,N-Diethylnicotinamide59-26-746 % similar 3-Propionylpyridine1570-48-546 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook