ChemSpider 2D Image | 3-{[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-17-(1-hydroxy-5-methyl-4-hexen-1- yl)-4,4,8,14-tetramethylhexadecahydro-10H-cyclopenta[a]phenanthrene-10-carbaldehyde | C41H68O13

3-{[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-17-(1-hydroxy-5-methyl-4-hexen-1- yl)-4,4,8,14-tetramethylhexadecahydro-10H-cyclopenta[a]phenanthrene-10-carbaldehyde

  • Molecular FormulaC41H68O13
  • Average mass768.971 Da
  • Monoisotopic mass768.466003 Da
  • ChemSpider ID10142404

  • defined stereocentres - 10 of 19 defined stereocentres

More details:

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

3-{[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-17-(1-hydroxy-5-methyl-4-hexen-1- yl)-4,4,8,14-tetramethylhexadecahydro-10H-cyclopenta[a]phenanthren-10-carbaldehyd [German] [ACD/IUPAC Name]
3-{[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-17-(1-hydroxy-5-methyl-4-hexen-1- yl)-4,4,8,14-tetramethylhexadecahydro-10H-cyclopenta[a]phenanthrene-10-carbaldehyde [ACD/IUPAC Name]
3-{[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxyméthyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-yl]oxy}-17-(1-hydroxy-5-méthyl-4-hexén-1- yl)-4,4,8,14-tétraméthylhexadécahydro-10H-cyclopenta[a]phénanthrène-10-carbaldéhyde [French] [ACD/IUPAC Name]
Gonane-10-carboxaldehyde, 3-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-17-(1-hydroxy-5-methyl-4-hexen-1-yl)-4,4,8,14-tetramethyl- [ACD/Index Name]
Gypenoside XXXIII

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

Density: 1.3±0.1 g/cm3
Boiling Point: 880.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.3±6.0 kJ/mol
Flash Point: 258.7±27.8 °C
Index of Refraction: 1.593
Molar Refractivity: 198.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 4
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 292.65
ACD/KOC (pH 5.5): 2027.77
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 292.65
ACD/KOC (pH 7.4): 2027.75
Polar Surface Area: 216 Å2
Polarizability: 78.7±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 586.0±5.0 cm3

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