ChemSpider 2D Image | (3S,5S,10S,13R,14S,17R)-3-{[(2R,5S)-6-({[(3R,6S)-4,6-Dihydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-5,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydro -3-furanyl)hexadecahydro-10H-cyclopenta[a]phenanthrene-10-carbaldehyde | C35H52O14

(3S,5S,10S,13R,14S,17R)-3-{[(2R,5S)-6-({[(3R,6S)-4,6-Dihydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-5,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydro -3-furanyl)hexadecahydro-10H-cyclopenta[a]phenanthrene-10-carbaldehyde

  • Molecular FormulaC35H52O14
  • Average mass696.779 Da
  • Monoisotopic mass696.335693 Da
  • ChemSpider ID21957

  • defined stereocentres - 10 of 17 defined stereocentres

More details:

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

(3S,5S,10S,13R,14S,17R)-3-{[(2R,5S)-6-({[(3R,6S)-4,6-Dihydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-5,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydro -3-furanyl)hexadecahydro-10H-cyclopenta[a]phenanthren-10-carbaldehyd [German] [ACD/IUPAC Name]
(3S,5S,10S,13R,14S,17R)-3-{[(2R,5S)-6-({[(3R,6S)-4,6-Dihydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-5,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydro -3-furanyl)hexadecahydro-10H-cyclopenta[a]phenanthrene-10-carbaldehyde [ACD/IUPAC Name]
(3S,5S,10S,13R,14S,17R)-3-{[(2R,5S)-6-({[(3R,6S)-4,6-Dihydroxy-2-méthyltétrahydro-2H-pyran-3-yl]oxy}méthyl)-3,4,5-trihydroxytétrahydro-2H-pyran-2-yl]oxy}-5,14-dihydroxy-13-méthyl-17-(5-oxo-2,5-dihydro -3-furanyl)hexadécahydro-10H-cyclopenta[a]phénanthrène-10-carbaldéhyde [French] [ACD/IUPAC Name]
CARD-20(22)-ENOLIDE, 3-((2,6-DIDEOXY-4-O-β-D-GLUCOPYRANOSYL-β-D-ribo-HEXOP
Card-20(22)-enolide, 3-((2,6-dideoxy-4-O-β-D-glucopyranosyl-β-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3-β,5-β)-
Erizimoside
Erysimoside
Neoglucoerysimoside

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

Density: 1.5±0.1 g/cm3
Boiling Point: 918.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.7±6.0 kJ/mol
Flash Point: 286.6±27.8 °C
Index of Refraction: 1.631
Molar Refractivity: 169.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -0.19
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.54
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.54
Polar Surface Area: 222 Å2
Polarizability: 67.1±0.5 10-24cm3
Surface Tension: 76.3±5.0 dyne/cm
Molar Volume: 474.8±5.0 cm3

Click to predict properties on the Chemicalize site


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