Found 16 results

Search term: MF = 'C_{47}H_{68}O_{16}'
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-[(2R)-1-(pentanoyloxy)-2-propanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-c yclopenta[a]phenanthren-16-yl}oxy)-5-hydroxytetrahydro-2H-pyran-4-yl]oxy}-4,5-dihydroxytetrahydro-2H-pyran-3-yl 4-methoxybenzoate | C47H68O16

(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-[(2R)-1-(pentanoyloxy)-2-propanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-c yclopenta[a]phenanthren-16-yl}oxy)-5-hydroxytetrahydro-2H-pyran-4-yl]oxy}-4,5-dihydroxytetrahydro-2H-pyran-3-yl 4-methoxybenzoate

  • Molecular FormulaC47H68O16
  • Average mass889.033 Da
  • Monoisotopic mass888.450745 Da
  • ChemSpider ID26346811

  • 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-Acetoxy-2-({(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2R)-1-(pentanoyloxy)-2-propanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-c yclopenta[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-[(2R)-1-(pentanoyloxy)-2-propanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-c yclopenta[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-[(2R)-1-(pentanoyloxy)-2-propanyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,1 7-tétradécahydro-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: 930.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.8±3.0 kJ/mol
Flash Point: 265.6±27.8 °C
Index of Refraction: 1.592
Molar Refractivity: 225.7±0.4 cm3
#H bond acceptors: 16
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 4
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 6.31
ACD/BCF (pH 5.5): 36659.58
ACD/KOC (pH 5.5): 64361.93
ACD/LogD (pH 7.4): 6.31
ACD/BCF (pH 7.4): 36659.18
ACD/KOC (pH 7.4): 64361.22
Polar Surface Area: 226 Å2
Polarizability: 89.5±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 666.7±5.0 cm3

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