ChemSpider 2D Image | (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde | C42H64O19

(3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

  • Molecular FormulaC42H64O19
  • Average mass872.946 Da
  • Monoisotopic mass872.404175 Da
  • ChemSpider ID8526135

  • defined stereocentres - 20 of 22 defined stereocentres

More details:

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

(3β,5β,8ξ,9ξ)-3-{[β-D-Glucopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)-2,6-didesoxy-3-O-methyl-β-D-ribo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,8ξ,9ξ)-3-{[β-D-Glucopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)-2,6-didésoxy-3-O-méthyl-β-D-ribo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-énolide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1027.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 170.0±6.0 kJ/mol
Flash Point: 304.0±27.8 °C
Index of Refraction: 1.631
Molar Refractivity: 207.7±0.4 cm3
#H bond acceptors: 19
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -1.60
ACD/LogD (pH 5.5): -1.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.41
ACD/LogD (pH 7.4): -1.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.41
Polar Surface Area: 290 Å2
Polarizability: 82.3±0.5 10-24cm3
Surface Tension: 79.3±5.0 dyne/cm
Molar Volume: 582.7±5.0 cm3

Click to predict properties on the Chemicalize site


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