chempirical

Lutein

C40H56O2CAS 127-40-2568.89 g/mol

Open in Covalent MOL file
OHHO
AlcoholAlkene

Properties

Molecular formula
C40H56O2
Molar mass
568.89 g/mol
Exact mass
568.4280 Da
Melting point
196 °C
logP
10.40Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
10
Stereocentres
R, R, Rin SMILES atom order
Double bonds
E, E, E, E, E, E, E, E, EE/Z, in SMILES order

Identifiers

CAS number
127-40-2
SMILES
CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
InChIKey
KBPHJBAIARWVSC-RGZFRNHPSA-N
InChI
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1

Weigh it out

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

Names and synonyms

25 names · show all
  • β,ε-Carotene-3,3′-diol, (3R,3′R,6′R)-
  • (3R,3′R,6′R)-β,ε-Carotene-3,3′-diol
  • trans-Lutein
  • Vegetable lutein
  • Vegetable luteol
  • Xanthophyll
  • All-trans-Lutein
  • All-trans-(+)-Xanthophyll
  • Bo-xan
  • All-trans-Xanthophyll
  • Luteine
  • Lutein A
  • Oro glo 7
  • FloraGLO
  • (3R,3′R,6′R)-Lutein
  • E 161
  • E 161b
  • 6′-Hydro-4′,5′-dehydro-β-carotene-3,3′-diol
  • (All-E)-Lutein
  • OS 24
  • FloraGLO Lutein
  • Retidyne
  • Retidyne plus
  • Phacodyne
  • Vitreodyne

Work with Lutein

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

Capsanthin465-42-956 % similar α-Carotene7488-99-552 % similar β-Carotene7235-40-744 % similar Astaxanthin472-61-742 % similar Retinol68-26-839 % similar Retinal116-31-438 % similar Retinoic acid302-79-438 % similar Isotretinoin4759-48-238 % similar

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

Same formula

Zeaxanthin144-68-3 Retinyl retinoate15498-86-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia