chempirical

Capsanthin

C40H56O3CAS 465-42-9584.89 g/mol

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Properties

Molecular formula
C40H56O3
Molar mass
584.89 g/mol
Exact mass
584.4229 Da
Melting point
90–100 °C
logP
9.81Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
11
Stereocentres
R, S, Rin SMILES atom order
Double bonds
E, E, E, E, E, E, E, E, EE/Z, in SMILES order

Hazards

Not classified as hazardous under GHS by 11 ECHA notifiers. Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
465-42-9
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/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1
InChIKey
VYIRVAXUEZSDNC-RDJLEWNRSA-N
InChI
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • β,κ-Caroten-6′-one, 3,3′-dihydroxy-, (3R,3′S,5′R)-
  • 2,4,6,8,10,12,14,16,18-Nonadecanonaen-1-one, 19-(4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethyl-, (all-E)-
  • 2,4,6,8,10,12,14,16,18-Nonadecanonaen-1-one, 19-(4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-1-(5-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethyl-
  • (3R,3′S,5′R)-3,3′-Dihydroxy-β,κ-caroten-6′-one
  • All-trans-Capsanthin
  • Orange color 100OIL-EX

Work with Capsanthin

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

Zeaxanthin144-68-371 % similar Lutein127-40-256 % similar Astaxanthin472-61-745 % similar Beta-carotene7235-40-745 % similar Retinoic acid302-79-442 % similar Isotretinoin4759-48-242 % similar 9-cis-Retinoic acid5300-03-842 % similar Retinal116-31-441 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia