ChemSpider 2D Image | (2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-3-Acetoxy-2-{[(1aR,3aR,3bS,5aS,5bS,6S,7S,8aS,9aS,9bR,11R,11aR)-7-butyl-5b-hydroxy-11-methoxy-3a,5a,6-trimethyloctadecahydrocyclopropa[1',7a']indeno[5',4':4,5]indeno[2,1 -b]furan-7-yl]oxy}-5-hydroxytetrahydro-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-2-{[(1aR,3aR,3bS,5aS,5bS,6S,7S,8aS,9aS,9bR,11R,11aR)-7-butyl-5b-hydroxy-11-methoxy-3a,5a,6-trimethyloctadecahydrocyclopropa[1',7a']indeno[5',4':4,5]indeno[2,1 -b]furan-7-yl]oxy}-5-hydroxytetrahydro-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 ID20579441

  • defined stereocentres - 19 of 20 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-2-{[(1aR,3aR,3bS,5aS,5bS,6S,7S,8aS,9aS,9bR,11R,11aR)-7-butyl-5b-hydroxy-11-methoxy-3a,5a,6-trimethyloctadecahydrocyclopropa[1',7a']indeno[5',4':4,5]indeno[2,1 -b]furan-7-yl]oxy}-5-hydroxytetrahydro-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-2-{[(1aR,3aR,3bS,5aS,5bS,6S,7S,8aS,9aS,9bR,11R,11aR)-7-butyl-5b-hydroxy-11-methoxy-3a,5a,6-trimethyloctadecahydrocyclopropa[1',7a']indeno[5',4':4,5]indeno[2,1 -b]furan-7-yl]oxy}-5-hydroxytetrahydro-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-2-{[(1aR,3aR,3bS,5aS,5bS,6S,7S,8aS,9aS,9bR,11R,11aR)-7-butyl-5b-hydroxy-11-méthoxy-3a,5a,6-triméthyloctadécahydrocyclopropa[1',7a']indéno [5',4':4,5]indéno[2,1-b]furan-7-yl]oxy}-5-hydroxytétrahydro-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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 222.0±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 8.76
ACD/LogD (pH 5.5): 7.49
ACD/BCF (pH 5.5): 290086.34
ACD/KOC (pH 5.5): 282911.81
ACD/LogD (pH 7.4): 7.49
ACD/BCF (pH 7.4): 290082.84
ACD/KOC (pH 7.4): 282908.41
Polar Surface Area: 198 Å2
Polarizability: 88.0±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 649.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement