ChemSpider 2D Image | (2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-3-Acetoxy-2-({(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxo-2-octanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a] phenanthren-16-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-({(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxo-2-octanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a] phenanthren-16-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 ID20579905

  • defined stereocentres - 17 of 17 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-(acetyloxy)-2-({(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxooctan-2-yl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl}oxy)-5-hydroxytetrahydro-2H-pyran-4-yl]oxy}-4,5-dihydroxytetrahydro-2H-pyran-3-yl 4-methoxybenzoate (non-preferred name)
(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-3-Acetoxy-2-({(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxo-2-octanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a] phenanthren-16-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-({(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxo-2-octanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a] phenanthren-16-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-({(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-diméthyl-17-[(2S)-3-oxo-2-octanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tétradécah ydro-1H-cyclopenta[a]phénanthrén-16-yl}oxy)-5-hydroxytétrahydro-2H-pyran-4-yl]oxy}-4,5-dihydroxytétrahydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]
(2S,3S,4S,5S)-2-((2R,3R,4R,5S)-3-acetoxy-2-((3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-((S)-3-oxooctan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yloxy)-5-hydroxy-tetrahydro-2H-pyran-4-ylox
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL375459/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 935.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.6±3.0 kJ/mol
Flash Point: 268.2±27.8 °C
Index of Refraction: 1.593
Molar Refractivity: 224.0±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 4
ACD/LogP: 8.16
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 25194.88
ACD/KOC (pH 5.5): 49209.02
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 25194.58
ACD/KOC (pH 7.4): 49208.43
Polar Surface Area: 217 Å2
Polarizability: 88.8±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 660.9±5.0 cm3

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