ChemSpider 2D Image | (2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-3-Acetoxy-2-({(3S,10R,13S,16S,17S)-3,17-dihydroxy-17-[(2S)-1-isobutoxy-1-oxo-2-propanyl]-10,13-dimethyl-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-methylbenzoate | C46H66O15

(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-3-Acetoxy-2-({(3S,10R,13S,16S,17S)-3,17-dihydroxy-17-[(2S)-1-isobutoxy-1-oxo-2-propanyl]-10,13-dimethyl-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-methylbenzoate

  • Molecular FormulaC46H66O15
  • Average mass859.007 Da
  • Monoisotopic mass858.440186 Da
  • ChemSpider ID9414955

  • defined stereocentres - 14 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-Acetoxy-2-({(3S,10R,13S,16S,17S)-3,17-dihydroxy-17-[(2S)-1-isobutoxy-1-oxo-2-propanyl]-10,13-dimethyl-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-methylbenzoate [ACD/IUPAC Name]
(2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-3-Acetoxy-2-({(3S,10R,13S,16S,17S)-3,17-dihydroxy-17-[(2S)-1-isobutoxy-1-oxo-2-propanyl]-10,13-dimethyl-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-methylbenzoat [German] [ACD/IUPAC Name]
4-Méthylbenzoate de (2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-3-acétoxy-2-({(3S,10R,13S,16S,17S)-3,17-dihydroxy-17-[(2S)-1-isobutoxy-1-oxo-2-propanyl]-10,13-diméthyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tétradéc ahydro-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]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 904.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.7±3.0 kJ/mol
Flash Point: 259.6±27.8 °C
Index of Refraction: 1.595
Molar Refractivity: 219.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 8.17
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32586.86
ACD/KOC (pH 5.5): 59158.87
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32586.46
ACD/KOC (pH 7.4): 59158.16
Polar Surface Area: 217 Å2
Polarizability: 86.9±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 645.5±5.0 cm3

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