ChemSpider 2D Image | 3-O-Acetyl-2-O-(3-O-acetyl-6-deoxy-beta-D-mannopyranosyl)-1-O-{[(2R,2'S,3a'R,4''S,6'R,7a'R)-4''-(cinnamoyloxy)-5''-methyldecahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-pyran]-6'-yl]carbonyl}-6-deo xy-beta-D-threo-hexopyranose | C40H52O17

3-O-Acetyl-2-O-(3-O-acetyl-6-deoxy-β-D-mannopyranosyl)-1-O-{[(2R,2'S,3a'R,4''S,6'R,7a'R)-4''-(cinnamoyloxy)-5''-methyldecahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-pyran]-6'-yl]carbonyl}-6-deo xy-β-D-threo-hexopyranose

  • Molecular FormulaC40H52O17
  • Average mass804.831 Da
  • Monoisotopic mass804.320435 Da
  • ChemSpider ID5145169

  • defined stereocentres - 14 of 17 defined stereocentres

More details:

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

3-O-Acetyl-2-O-(3-O-acetyl-6-deoxy-β-D-mannopyranosyl)-1-O-{[(2R,2'S,3a'R,4''S,6'R,7a'R)-4''-(cinnamoyloxy)-5''-methyldecahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-pyran]-6'-yl]carbonyl}-6-deo xy-β-D-threo-hexopyranose [ACD/IUPAC Name]
β-D-threo-Hexopyranose, 2-O-(3-O-acetyl-6-deoxy-β-D-mannopyranosyl)-1-O-[[(2R,2'S,3a'R,4''S,6'R,7a'R)-decahydro-5''-methyl-4''-[(1-oxo-3-phenyl-2-propen-1-yl)oxy]dispiro[oxirane-2,3'(2'H)-benzof uran-2',2''-[2H]pyran]-6'-yl]carbonyl]-6-deoxy-, 3-acetate [ACD/Index Name]

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

NCIMech_000515 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 872.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.9±3.0 kJ/mol
Flash Point: 260.4±27.8 °C
Index of Refraction: 1.596
Molar Refractivity: 194.0±0.4 cm3
#H bond acceptors: 17
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 44.92
ACD/KOC (pH 5.5): 530.19
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.92
ACD/KOC (pH 7.4): 530.18
Polar Surface Area: 225 Å2
Polarizability: 76.9±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 569.9±5.0 cm3

Click to predict properties on the Chemicalize site


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