ChemSpider 2D Image | (3R)-4-(Dimethylamino)-2-{[(2S,3R,4S,11R,12S)-5-ethyl-9-{[(2R,4R,5S)-5-(formyloxy)-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[1 0.2.1]pentadec-1(14)-en-11-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl acetate | C40H67NO14

(3R)-4-(Dimethylamino)-2-{[(2S,3R,4S,11R,12S)-5-ethyl-9-{[(2R,4R,5S)-5-(formyloxy)-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[1 0.2.1]pentadec-1(14)-en-11-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl acetate

  • Molecular FormulaC40H67NO14
  • Average mass785.958 Da
  • Monoisotopic mass785.456177 Da
  • ChemSpider ID9345342

  • defined stereocentres - 9 of 17 defined stereocentres

More details:

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

(3R)-4-(Dimethylamino)-2-{[(2S,3R,4S,11R,12S)-5-ethyl-9-{[(2R,4R,5S)-5-(formyloxy)-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[1 0.2.1]pentadec-1(14)-en-11-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl acetate [ACD/IUPAC Name]
(3R)-4-(Dimethylamino)-2-{[(2S,3R,4S,11R,12S)-5-ethyl-9-{[(2R,4R,5S)-5-(formyloxy)-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[1 0.2.1]pentadec-1(14)-en-11-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3R)-4-(diméthylamino)-2-{[(2S,3R,4S,11R,12S)-5-éthyl-9-{[(2R,4R,5S)-5-(formyloxy)-4-méthoxy-4,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-3,4-dihydroxy-2,4,8,10,12,14-hexaméthyl-7-oxo-6,15-dio xabicyclo[10.2.1]pentadéc-1(14)-én-11-yl]oxy}-6-méthyltétrahydro-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: 794.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.6±6.0 kJ/mol
Flash Point: 434.3±32.9 °C
Index of Refraction: 1.530
Molar Refractivity: 201.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 12.87
ACD/KOC (pH 5.5): 49.61
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 639.02
ACD/KOC (pH 7.4): 2463.27
Polar Surface Area: 178 Å2
Polarizability: 79.9±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 651.8±5.0 cm3

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