ChemSpider 2D Image | a-Crocin | C44H64O24


  • Molecular FormulaC44H64O24
  • Average mass976.965 Da
  • Monoisotopic mass976.378723 Da
  • ChemSpider ID4444645
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 20 of 20 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tétraméthyl-2,4,6,8,10,12,14-hexadécaheptaènedioate de bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-p yran-2-yl]oxy}méthyl)tétrahydro-2H-pyran-2-yle] [French] [ACD/IUPAC Name]
255-881-6 [EINECS]
42553-65-1 [RN]
8,8'-Diapo-y,y-carotenedioic acid bis(6-O-b-D-glucopyranosyl-b-D-glucopyranosyl) ester
94238-00-3 [RN]
Bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramet hyl-2,4,6,8,10,12,14-hexadecaheptaenedioate [ACD/IUPAC Name]
Bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate (non-preferred name)
Bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate (non-preferred name)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 6473367 [DBID]
C08589 [DBID]
D01030 [DBID]
  • Miscellaneous
    • Target Organs:

      Others TargetMol T2823
    • Chemical Class:

      A diester that is crocetin in which both of the carboxy groups have been converted to their gentiobiosyl esters. It is one of the water-soluble yellow-red pigments of saffron and is used as a spice fo r flavouring and colouring food. Note that in India, the term 'Crocin' is also used by GlaxoSmithKline as a brand-name for paracetamol. ChEBI CHEBI:79068
    • Bio Activity:

      Others TargetMol T2823

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 1169.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 195.2±6.0 kJ/mol
Flash Point: 337.8±27.8 °C
Index of Refraction: 1.650
Molar Refractivity: 231.3±0.4 cm3
#H bond acceptors: 24
#H bond donors: 14
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -2.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): -2.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.32
Polar Surface Area: 391 Å2
Polarizability: 91.7±0.5 10-24cm3
Surface Tension: 88.2±5.0 dyne/cm
Molar Volume: 634.3±5.0 cm3

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