chempirical

(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl (±)-retinoate

C49H76O3CAS 40516-48-1713.14 g/mol

Open in Covalent MOL file
OOO
AlkeneEsterEther

Properties

Molecular formula
C49H76O3
Molar mass
713.14 g/mol
Exact mass
712.5794 Da
logP
14.57Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
18
Stereocentres
S, S, Sin SMILES atom order
Double bonds
E, E, E, EE/Z, in SMILES order

Identifiers

CAS number
40516-48-1
SMILES
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O3)C(C)(C)CCC1
InChIKey
RIQIJXOWVAHQES-TTXIEFJANA-N
InChI
InChI=1/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/s2

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

Names and synonyms

7 names
  • Retinoic acid, (2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl ester, (±)-
  • Retinoic acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester, [2R*(4R*,8R*)]-(±)-
  • Tretinoin tocoferil
  • Tocoretinate
  • Olcenon
  • L 300
  • N 021

Work with (2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl (±)-retinoate

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

Dl-α-tocopherol acetate52225-20-456 % similar α-Tocopheryl acetate58-95-756 % similar [2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate7695-91-256 % similar Vitamin E succinate4345-03-352 % similar Dl-α-tocopherol calcium succinate14638-18-750 % similar Tocofersolan9002-96-449 % similar Tocopherol nicotinate16676-75-847 % similar Tocopherol nicotinate43119-47-747 % similar

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

Elsewhere

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