ChemSpider 2D Image | Crocin:B-D-Glucopyranose, 6-O--D-glucopyranosyl-, 1,1'-[(all-E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate], | C44H64O24

Crocin:B-D-Glucopyranose, 6-O--D-glucopyranosyl-, 1,1'-[(all-E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate],

  • Molecular FormulaC44H64O24
  • Average mass976.965 Da
  • Monoisotopic mass976.378723 Da
  • ChemSpider ID23089573

  • 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 (2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran- 2-yl]méthoxy}tétrahydro-2H-pyran-2-yle et de (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}méthyl)tétrahydro-2H-pyran-2-yle (no n-preferred name) [French] [ACD/IUPAC Name]
(2S,3R,4S,5S,6S)-3,4,5-Trihydroxy-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]methoxy}tetrahydro-2H-pyran-2-yl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6 R)-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) [ACD/IUPAC Name]
(2S,3R,4S,5S,6S)-3,4,5-Trihydroxy-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]methoxy}tetrahydro-2H-pyran-2-yl (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)
(2S,3R,4S,5S,6S)-3,4,5-Trihydroxy-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]methoxy}tetrahydro-2H-pyran-2-yl-(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6 R)-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-hexadecaheptaendioat (non-preferred n ame) [German] [ACD/IUPAC Name]
Crocin:B-D-Glucopyranose, 6-O--D-glucopyranosyl-, 1,1'-[(all-E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate],
Crocin
MFCD11044877 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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: 0.86
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.26
ACD/LogD (pH 7.4): -1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.26
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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