ChemSpider 2D Image | (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4-Acetoxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydro
xy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-2,4-dimethyltetrahydro-2H-pyran-4-yl 3-methylbutanoate | C42H69NO15

(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4-Acetoxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydro xy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-2,4-dimethyltetrahydro-2H-pyran-4-yl 3-methylbutanoate

  • Molecular FormulaC42H69NO15
  • Average mass827.995 Da
  • Monoisotopic mass827.466736 Da
  • ChemSpider ID25022561
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 16 defined stereocentres


More details:






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

(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4-Acetoxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydro xy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-2,4-dimethyltetrahydro-2H-pyran-4-yl 3-methylbutanoate [ACD/IUPAC Name]
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4-Acetoxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydro xy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-2,4-dimethyltetrahydro-2H-pyran-4-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4-acétoxy-10-hydroxy-5-méthoxy-9,16-diméthyl-2-oxo-7-(2-oxoéthyl)oxacyclohexadéca-11,13-dién-6-yl]oxy}-4-(d iméthylamino)-5-hydroxy-2-méthyltétrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-2,4-diméthyltétrahydro-2H-pyran-4-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 873.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.3±6.0 kJ/mol
Flash Point: 482.3±34.3 °C
Index of Refraction: 1.535
Molar Refractivity: 213.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 2.32
ACD/KOC (pH 5.5): 19.71
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 79.02
ACD/KOC (pH 7.4): 672.47
Polar Surface Area: 206 Å2
Polarizability: 84.4±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 684.5±5.0 cm3

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