Tocopherol nicotinate

C35H53NO3CAS 43119-47-7535.81 g/mol

Open in Covalent MOL file
OONO
EsterEther

Properties

Molecular formula
C35H53NO3
Molar mass
535.81 g/mol
Exact mass
535.4025 Da
logP
9.75Crippen estimate
Polar surface area
48.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
14
Stereocentres
R, R, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 52 ECHA notifiers. Aggregated from 52 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
43119-47-7
SMILES
Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey
MSCCTZZBYHQMQJ-AZAGJHQNSA-N
InChI
InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1

Weigh it out

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

Names and synonyms

11 names
  • 3-Pyridinecarboxylic acid, (2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl ester
  • 3-Pyridinecarboxylic acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester, [2R-[2R*(4R*,8R*)]]-
  • α-Tocopheryl nicotinate
  • Tocopheryl nicotinate
  • α-Tocopherol nicotinate
  • Vitamin E nicotinate
  • Vitamin E nicotinic acid ester
  • Renascin
  • D-α-Tocopherol nicotinate
  • Hijuven
  • Juvela nicotinate

Work with Tocopherol 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

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.

Rel-(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl 3-pyridinecarboxylate51898-34-1Enantiomer Tocopherol nicotinate16676-75-8

Similar compounds

DL-α-Tocopherol acetate52225-20-464 % similar α-Tocopheryl acetate58-95-764 % similar Dl-alpha-tocopherol acetate7695-91-264 % similar Alpha-Tocopherol succinate4345-03-358 % similar Dl-α-Tocopherol calcium succinate14638-18-756 % similar Tocofersolan9002-96-455 % similar Dl-α-Tocopherol10191-41-055 % similar Dl-α-Tocopherol2074-53-555 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook