Fucoxanthin

C42H58O6CAS 3351-86-8658.92 g/mol

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OOOOOHOH
AlcoholAlkeneEpoxideEsterEtherKetone

Properties

Molecular formula
C42H58O6
Molar mass
658.92 g/mol
Exact mass
658.4233 Da
Melting point
168 °C
logP
8.69Crippen estimate
Polar surface area
96.4 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
11
Stereocentres
S, S, R, S, Rin SMILES atom order
Double bonds
E, E, E, E, E, EE/Z, in SMILES 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
3351-86-8
SMILES
CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1
InChIKey
SJWWTRQNNRNTPU-XJUZQKKNSA-N
InChI
InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1

Weigh it out

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

Names and synonyms

9 names
  • β,β-Carotene, 3′-(acetyloxy)-6′,7′-didehydro-5,6-epoxy-5,5′,6,6′,7,8-hexahydro-3,5′-dihydroxy-8-oxo-, (3S,3′S,5R,5′R,6S,6′R)-
  • α-Carotene, 6′,7′-didehydro-5,6-epoxy-4′,5,5′,6,7,8-hexahydro-3,3′,5′-trihydroxy-8-oxo-, 3′-acetate, all-trans-
  • α-Carotene, 6′,7′-didehydro-5,6-epoxy-4′,5,5′,6,7,8-hexahydro-3,3′,5′-trihydroxy-8-oxo-, 3′-acetate
  • (3S,3′S,5R,5′R,6S,6′R)-3′-(Acetyloxy)-6′,7′-didehydro-5,6-epoxy-5,5′,6,6′,7,8-hexahydro-3,5′-dihydroxy-8-oxo-β,β-carotene
  • Fucoxanthin, all-trans-
  • All-trans-Fucoxanthin
  • All-E-(3S,5R,6S,3′S,5′R,6′R)-Fucoxanthin
  • Sebatrol
  • Infinity 50

Work with Fucoxanthin

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

Capsanthin465-42-933 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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