chempirical

Astaxanthin

C40H52O4CAS 472-61-7596.85 g/mol

Open in Covalent MOL file
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AlcoholAlkeneKetone

Properties

Molecular formula
C40H52O4
Molar mass
596.85 g/mol
Exact mass
596.3866 Da
Melting point
182.5 °C
logP
8.91Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
10
Stereocentres
S, Sin SMILES atom order
Double bonds
E, E, E, E, E, E, E, E, EE/Z, in SMILES order

Identifiers

CAS number
472-61-7
SMILES
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1=O
InChIKey
MQZIGYBFDRPAKN-UWFIBFSHSA-N
InChI
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1

Weigh it out

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

Names and synonyms

36 names · show all
  • β,β-Carotene-4,4′-dione, 3,3′-dihydroxy-, (3S,3′S)-
  • β-Carotene-4,4′-dione, 3,3′-dihydroxy-, all-trans-
  • (3S,3′S)-3,3′-Dihydroxy-β,β-carotene-4,4′-dione
  • Ovoester
  • Astaxanthin, all-trans-
  • (3S,3′S)-Astaxanthin
  • All-trans-Astaxanthin
  • trans-Astaxanthin
  • (3S,3′S)-All-trans-Astaxanthin
  • Carophyll pink
  • Natupink
  • BioAstin oleoresin
  • BioAstin
  • Lucantin pink
  • AstaREAL
  • NatuRose
  • AstaXin
  • Astared
  • Astots 10O
  • Astots 5O
  • Aquasta
  • (S,S)-Astaxanthin
  • Astabio AR 5
  • AstaREAL A1010
  • Puresta W 05
  • Astareal ACT
  • Astacarox
  • Astabio AR 1
  • Astax S
  • Astots ST
  • All-trans-(3S,3′S)-Astaxanthin
  • Sunactive AX 310
  • AstaZine
  • Astots AWS
  • Astots 50S
  • Astabio AP1

Work with Astaxanthin

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

Canthaxanthin514-78-356 % similar Zeaxanthin144-68-353 % similar Capsanthin465-42-945 % similar β-Carotene7235-40-744 % similar Lutein127-40-242 % similar Retinoic acid302-79-441 % similar Isotretinoin4759-48-241 % similar 9-cis-Retinoic acid5300-03-841 % similar

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

Elsewhere

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