ChemSpider 2D Image | Methyl (2E)-4-{(2S,4R,6R)-4-[(6-deoxy-2-O-methyl-alpha-L-mannopyranosyl)oxy]-6-[(2R,3E,5Z)-2-methyl-7-{(2S,3S,5S)-3-methyl-5-[(1S,3S)-1,3,4-trihydroxybutyl]tetrahydro-2-furanyl}-3,5-heptadien-1-yl]tet rahydro-2H-pyran-2-yl}-2-butenoate | C34H56O12

Methyl (2E)-4-{(2S,4R,6R)-4-[(6-deoxy-2-O-methyl-α-L-mannopyranosyl)oxy]-6-[(2R,3E,5Z)-2-methyl-7-{(2S,3S,5S)-3-methyl-5-[(1S,3S)-1,3,4-trihydroxybutyl]tetrahydro-2-furanyl}-3,5-heptadien-1-yl]tet rahydro-2H-pyran-2-yl}-2-butenoate

  • Molecular FormulaC34H56O12
  • Average mass656.801 Da
  • Monoisotopic mass656.377197 Da
  • ChemSpider ID76800495

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(2E)-4-{(2S,4R,6R)-4-[(6-Désoxy-2-O-méthyl-α-L-mannopyranosyl)oxy]-6-[(2R,3E,5Z)-2-méthyl-7-{(2S,3S,5S)-3-méthyl-5-[(1S,3S)-1,3,4-trihydroxybutyl]tétrahydro-2-furanyl}-3,5-heptadién-1-yl]tétrahydr o-2H-pyran-2-yl}-2-buténoate de méthyle [French] [ACD/IUPAC Name]
D-ido-Octitol, 1,4-anhydro-2,3,6-trideoxy-1-C-[(2Z,4E,6R)-7-[(2R,4R,6S)-4-[(6-deoxy-2-O-methyl-α-L-mannopyranosyl)oxy]tetrahydro-6-[(2E)-4-methoxy-4-oxo-2-buten-1-yl]-2H-pyran-2-yl]-6-methyl-2,4-h eptadien-1-yl]-2-methyl-, (1S)- [ACD/Index Name]
Methyl (2E)-4-{(2S,4R,6R)-4-[(6-deoxy-2-O-methyl-α-L-mannopyranosyl)oxy]-6-[(2R,3E,5Z)-2-methyl-7-{(2S,3S,5S)-3-methyl-5-[(1S,3S)-1,3,4-trihydroxybutyl]tetrahydro-2-furanyl}-3,5-heptadien-1-yl]tet rahydro-2H-pyran-2-yl}-2-butenoate [ACD/IUPAC Name]
Methyl-(2E)-4-{(2S,4R,6R)-4-[(6-desoxy-2-O-methyl-α-L-mannopyranosyl)oxy]-6-[(2R,3E,5Z)-2-methyl-7-{(2S,3S,5S)-3-methyl-5-[(1S,3S)-1,3,4-trihydroxybutyl]tetrahydro-2-furanyl}-3,5-heptadien-1-yl]te trahydro-2H-pyran-2-yl}-2-butenoat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 799.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.4±6.0 kJ/mol
Flash Point: 243.0±26.4 °C
Index of Refraction: 1.553
Molar Refractivity: 171.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.85
ACD/KOC (pH 5.5): 356.98
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.85
ACD/KOC (pH 7.4): 356.98
Polar Surface Area: 174 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 534.4±5.0 cm3

Click to predict properties on the Chemicalize site


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