ChemSpider 2D Image | 6-{[6-{[(4R,5S,6S,7R,9R,10R,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-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy }-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate | C42H69NO15

6-{[6-{[(4R,5S,6S,7R,9R,10R,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-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy }-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate

  • Molecular FormulaC42H69NO15
  • Average mass827.995 Da
  • Monoisotopic mass827.466736 Da
  • ChemSpider ID5145911

  • defined stereocentres - 7 of 16 defined stereocentres

More details:

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

3-Méthylbutanoate de 6-{[6-{[(4R,5S,6S,7R,9R,10R,16R)-4-acétoxy-10-hydroxy-5-méthoxy-9,16-diméthyl-2-oxo-7-(2-oxoéthyl)oxacyclohexadéca-11,13-dién-6-yl]oxy}-4-(diméthylamino)-5-hydroxy-2-méthyltétrahy dro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-diméthyltétrahydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]
6-{[6-{[(4R,5S,6S,7R,9R,10R,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-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy }-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate [ACD/IUPAC Name]
6-{[6-{[(4R,5S,6S,7R,9R,10R,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-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy }-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl-3-methylbutanoat [German] [ACD/IUPAC Name]

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

Prestwick0_000154 [DBID]
Prestwick1_000154 [DBID]
SPBio_002227 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 877.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.9±6.0 kJ/mol
Flash Point: 484.7±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: 3.88
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 2.23
ACD/KOC (pH 5.5): 19.18
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 76.08
ACD/KOC (pH 7.4): 654.41
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

Click to predict properties on the Chemicalize site


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