ChemSpider 2D Image | (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-{[(2S,3R,4S,5R)-4,5-Dihydroxy-3-methoxytetrahydro-2H-pyran-2-yl]oxy}-17-[(2R,5S,6S)-5-isopropyl-6-methyl-7-{[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2 -yl]oxy}-2-heptanyl]-10,13-dimethyl-1,2,3,6,7,9,10,11,12,13,14,15,16,17-tetradecahydro-8H-cyclopenta[a]phenanthrene-6,8,15,16-tetrol | C41H70O14

(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-{[(2S,3R,4S,5R)-4,5-Dihydroxy-3-methoxytetrahydro-2H-pyran-2-yl]oxy}-17-[(2R,5S,6S)-5-isopropyl-6-methyl-7-{[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2 -yl]oxy}-2-heptanyl]-10,13-dimethyl-1,2,3,6,7,9,10,11,12,13,14,15,16,17-tetradecahydro-8H-cyclopenta[a]phenanthrene-6,8,15,16-tetrol

  • Molecular FormulaC41H70O14
  • Average mass786.986 Da
  • Monoisotopic mass786.476563 Da
  • ChemSpider ID29213351

  • defined stereocentres - 17 of 21 defined stereocentres

More details:

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

(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-{[(2S,3R,4S,5R)-4,5-Dihydroxy-3-methoxytetrahydro-2H-pyran-2-yl]oxy}-17-[(2R,5S,6S)-5-isopropyl-6-methyl-7-{[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2 -yl]oxy}-2-heptanyl]-10,13-dimethyl-1,2,3,6,7,9,10,11,12,13,14,15,16,17-tetradecahydro-8H-cyclopenta[a]phenanthren-6,8,15,16-tetrol [German] [ACD/IUPAC Name]
(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-{[(2S,3R,4S,5R)-4,5-Dihydroxy-3-methoxytetrahydro-2H-pyran-2-yl]oxy}-17-[(2R,5S,6S)-5-isopropyl-6-methyl-7-{[(2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2 -yl]oxy}-2-heptanyl]-10,13-dimethyl-1,2,3,6,7,9,10,11,12,13,14,15,16,17-tetradecahydro-8H-cyclopenta[a]phenanthrene-6,8,15,16-tetrol [ACD/IUPAC Name]
(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-{[(2S,3R,4S,5R)-4,5-Dihydroxy-3-méthoxytétrahydro-2H-pyran-2-yl]oxy}-17-[(2R,5S,6S)-5-isopropyl-6-méthyl-7-{[(2R,3R,4S,5R)-3,4,5-trihydroxytétrahydro-2H-pyran-2 -yl]oxy}-2-heptanyl]-10,13-diméthyl-1,2,3,6,7,9,10,11,12,13,14,15,16,17-tétradécahydro-8H-cyclopenta[a]phénanthrène-6,8,15,16-tétrol [French] [ACD/IUPAC Name]
linckoside C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 887.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.5±6.0 kJ/mol
Flash Point: 490.6±34.3 °C
Index of Refraction: 1.594
Molar Refractivity: 201.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.35
ACD/KOC (pH 5.5): 558.48
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.35
ACD/KOC (pH 7.4): 558.48
Polar Surface Area: 228 Å2
Polarizability: 79.9±0.5 10-24cm3
Surface Tension: 64.9±5.0 dyne/cm
Molar Volume: 593.5±5.0 cm3

Click to predict properties on the Chemicalize site


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