ChemSpider 2D Image | (2S,3R,4S,8R,9S,10S,11R,12R)-11-({(3R,4S,6R)-4-[Ethyl(methyl)amino]-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl}oxy)-3,4-dihydroxy-9-{[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]o xy}-2,4,8,10,12,14-hexamethyl-5-propyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one | C39H69NO12

(2S,3R,4S,8R,9S,10S,11R,12R)-11-({(3R,4S,6R)-4-[Ethyl(methyl)amino]-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl}oxy)-3,4-dihydroxy-9-{[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]o xy}-2,4,8,10,12,14-hexamethyl-5-propyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one

  • Molecular FormulaC39H69NO12
  • Average mass743.965 Da
  • Monoisotopic mass743.481995 Da
  • ChemSpider ID8481313

  • defined stereocentres - 13 of 17 defined stereocentres

More details:

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

(2S,3R,4S,8R,9S,10S,11R,12R)-11-({(3R,4S,6R)-4-[Ethyl(methyl)amino]-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl}oxy)-3,4-dihydroxy-9-{[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]o xy}-2,4,8,10,12,14-hexamethyl-5-propyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-on [German] [ACD/IUPAC Name]
(2S,3R,4S,8R,9S,10S,11R,12R)-11-({(3R,4S,6R)-4-[Ethyl(methyl)amino]-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl}oxy)-3,4-dihydroxy-9-{[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]o xy}-2,4,8,10,12,14-hexamethyl-5-propyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one [ACD/IUPAC Name]
(2S,3R,4S,8R,9S,10S,11R,12R)-11-({(3R,4S,6R)-4-[Éthyl(méthyl)amino]-3-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl}oxy)-3,4-dihydroxy-9-{[(4R,6S)-5-hydroxy-4-méthoxy-4,6-diméthyltétrahydro-2H-pyran-2-yl]o xy}-2,4,8,10,12,14-hexaméthyl-5-propyl-6,15-dioxabicyclo[10.2.1]pentadéc-1(14)-én-7-one [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: 807.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.7±6.0 kJ/mol
Flash Point: 442.1±34.3 °C
Index of Refraction: 1.540
Molar Refractivity: 196.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 9.60
ACD/KOC (pH 5.5): 33.58
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 479.38
ACD/KOC (pH 7.4): 1677.74
Polar Surface Area: 166 Å2
Polarizability: 77.7±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 624.8±5.0 cm3

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