ChemSpider 2D Image | (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-{[(2E)-4-{(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxy-2-propanyl)-3,7,12,16,20,26-hexamethyl-1,3,5,7,9,11,13,15,17,19,21,25-heptacosadodecae n-1-yl]-2,2,4-trimethyl-3-cyclohexen-1-yl}-2-methyl-2-buten-1-yl]oxy}tetrahydro-2H-pyran-3,4,5-triol (non-preferred name) | C56H82O7

(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-{[(2E)-4-{(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxy-2-propanyl)-3,7,12,16,20,26-hexamethyl-1,3,5,7,9,11,13,15,17,19,21,25-heptacosadodecae n-1-yl]-2,2,4-trimethyl-3-cyclohexen-1-yl}-2-methyl-2-buten-1-yl]oxy}tetrahydro-2H-pyran-3,4,5-triol (non-preferred name)

  • Molecular FormulaC56H82O7
  • Average mass867.246 Da
  • Monoisotopic mass866.606079 Da
  • ChemSpider ID59700349

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-{[(2E)-4-{(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxy-2-propanyl)-3,7,12,16,20,26-hexamethyl-1,3,5,7,9,11,13,15,17,19,21,25-heptacosadodecae n-1-yl]-2,2,4-trimethyl-3-cyclohexen-1-yl}-2-methyl-2-buten-1-yl]oxy}tetrahydro-2H-pyran-3,4,5-triol (non-preferred name) [German] [ACD/IUPAC Name]
(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-{[(2E)-4-{(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxy-2-propanyl)-3,7,12,16,20,26-hexamethyl-1,3,5,7,9,11,13,15,17,19,21,25-heptacosadodecae n-1-yl]-2,2,4-trimethyl-3-cyclohexen-1-yl}-2-methyl-2-buten-1-yl]oxy}tetrahydro-2H-pyran-3,4,5-triol (non-preferred name) [ACD/IUPAC Name]
(2R,3S,4S,5R,6R)-2-(Hydroxyméthyl)-6-{[(2E)-4-{(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxy-2-propanyl)-3,7,12,16,20,26-hexaméthyl-1,3,5,7,9,11,13,15,17,19,21,25-heptacosadodécaé n-1-yl]-2,2,4-triméthyl-3-cyclohexén-1-yl}-2-méthyl-2-butén-1-yl]oxy}tétrahydro-2H-pyrane-3,4,5-triol (non-preferred name) [French] [ACD/IUPAC Name]
(2R,2'S)-2-[(4-β-D-Glucopyranosyloxy)-3-methylbut-2-enyl]-2'-(3-methylbut-2-enyl)-3',4'-didehydro-1',2'-dihydro-β,ψ-caroten-1'-ol
C.p.473 glucoside

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

Density: 1.1±0.1 g/cm3
Boiling Point: 947.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 156.5±6.0 kJ/mol
Flash Point: 527.1±34.3 °C
Index of Refraction: 1.571
Molar Refractivity: 265.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 13.70
ACD/LogD (pH 5.5): 12.04
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.04
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 120 Å2
Polarizability: 105.0±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 806.6±5.0 cm3

Click to predict properties on the Chemicalize site


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