ChemSpider 2D Image | (2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-3-Acetoxy-5-hydroxy-2-({(1aR,3aR,3bS,5aS,6S,7S,8aS,8bR,10R,10aR)-6-hydroxy-10-methoxy-3a,5a-dimethyl-6-[(2S)-3-oxo-2-heptanyl]hexadecahydrocyclopenta[a]cyclopropa[2,3]c yclopenta[1,2-f]naphthalen-7-yl}oxy)tetrahydro-2H-pyran-4-yl]oxy}-4,5-dihydroxytetrahydro-2H-pyran-3-yl 4-methoxybenzoate | C47H68O15

(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-3-Acetoxy-5-hydroxy-2-({(1aR,3aR,3bS,5aS,6S,7S,8aS,8bR,10R,10aR)-6-hydroxy-10-methoxy-3a,5a-dimethyl-6-[(2S)-3-oxo-2-heptanyl]hexadecahydrocyclopenta[a]cyclopropa[2,3]c yclopenta[1,2-f]naphthalen-7-yl}oxy)tetrahydro-2H-pyran-4-yl]oxy}-4,5-dihydroxytetrahydro-2H-pyran-3-yl 4-methoxybenzoate

  • Molecular FormulaC47H68O15
  • Average mass873.034 Da
  • Monoisotopic mass872.455811 Da
  • ChemSpider ID20580603

  • defined stereocentres - 18 of 19 defined stereocentres

More details:

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

(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-3-Acetoxy-5-hydroxy-2-({(1aR,3aR,3bS,5aS,6S,7S,8aS,8bR,10R,10aR)-6-hydroxy-10-methoxy-3a,5a-dimethyl-6-[(2S)-3-oxo-2-heptanyl]hexadecahydrocyclopenta[a]cyclopropa[2,3]c yclopenta[1,2-f]naphthalen-7-yl}oxy)tetrahydro-2H-pyran-4-yl]oxy}-4,5-dihydroxytetrahydro-2H-pyran-3-yl 4-methoxybenzoate [ACD/IUPAC Name]
(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-3-Acetoxy-5-hydroxy-2-({(1aR,3aR,3bS,5aS,6S,7S,8aS,8bR,10R,10aR)-6-hydroxy-10-methoxy-3a,5a-dimethyl-6-[(2S)-3-oxo-2-heptanyl]hexadecahydrocyclopenta[a]cyclopropa[2,3]c yclopenta[1,2-f]naphthalin-7-yl}oxy)tetrahydro-2H-pyran-4-yl]oxy}-4,5-dihydroxytetrahydro-2H-pyran-3-yl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de (2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-3-acétoxy-5-hydroxy-2-({(1aR,3aR,3bS,5aS,6S,7S,8aS,8bR,10R,10aR)-6-hydroxy-10-méthoxy-3a,5a-diméthyl-6-[(2S)-3-oxo-2-heptanyl]hexadécahydrocyclopen ta[a]cyclopropa[2,3]cyclopenta[1,2-f]naphtalén-7-yl}oxy)tétrahydro-2H-pyran-4-yl]oxy}-4,5-dihydroxytétrahydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 910.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.7±3.0 kJ/mol
Flash Point: 260.7±27.8 °C
Index of Refraction: 1.591
Molar Refractivity: 222.4±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 7.89
ACD/LogD (pH 5.5): 6.33
ACD/BCF (pH 5.5): 37987.10
ACD/KOC (pH 5.5): 66021.73
ACD/LogD (pH 7.4): 6.33
ACD/BCF (pH 7.4): 37986.64
ACD/KOC (pH 7.4): 66020.93
Polar Surface Area: 206 Å2
Polarizability: 88.2±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 658.7±5.0 cm3

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