ChemSpider 2D Image | (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-Dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-m ethyltetrahydro-2H-pyran-3-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl butanoate | C40H67NO14

(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-Dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-m ethyltetrahydro-2H-pyran-3-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl butanoate

  • Molecular FormulaC40H67NO14
  • Average mass785.958 Da
  • Monoisotopic mass785.456177 Da
  • ChemSpider ID8684882

  • 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,11E,13E,16R)-4,10-Dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-m ethyltetrahydro-2H-pyran-3-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl butanoate [ACD/IUPAC Name]
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-Dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-m ethyltetrahydro-2H-pyran-3-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl-butanoat [German] [ACD/IUPAC Name]
Butanoate de (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4,10-dihydroxy-5-méthoxy-9,16-diméthyl-2-oxo-7-(2-oxoéthyl)oxacyclohexadéca-11,13-dién-6-yl]oxy}-4-(diméthylamino)- 5-hydroxy-2-méthyltétrahydro-2H-pyran-3-yl]oxy}-4-méthoxy-2,4-diméthyltétrahydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 855.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.3±6.0 kJ/mol
Flash Point: 471.2±34.3 °C
Index of Refraction: 1.534
Molar Refractivity: 203.6±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 1.80
ACD/KOC (pH 5.5): 16.46
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 61.43
ACD/KOC (pH 7.4): 561.57
Polar Surface Area: 189 Å2
Polarizability: 80.7±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 655.3±5.0 cm3

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