ChemSpider 2D Image | (2S,3R,4S,6R)-4-(Dimethylamino)-2-{[(1R,2S,3R,7R,8S,11R,12S,13S,14R,15R,17R)-8-ethyl-1-hydroxy-12-{[(2S,4S,6S)-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2,7,11,13,15,17-hexamethyl-5,10-dioxo -4,6,9,18-tetraoxatricyclo[13.2.1.0~3,7~]octadec-14-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl acetate | C40H67NO14

(2S,3R,4S,6R)-4-(Dimethylamino)-2-{[(1R,2S,3R,7R,8S,11R,12S,13S,14R,15R,17R)-8-ethyl-1-hydroxy-12-{[(2S,4S,6S)-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2,7,11,13,15,17-hexamethyl-5,10-dioxo -4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadec-14-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl acetate

  • Molecular FormulaC40H67NO14
  • Average mass785.958 Da
  • Monoisotopic mass785.456177 Da
  • ChemSpider ID8970661

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(2S,3R,4S,6R)-4-(Dimethylamino)-2-{[(1R,2S,3R,7R,8S,11R,12S,13S,14R,15R,17R)-8-ethyl-1-hydroxy-12-{[(2S,4S,6S)-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2,7,11,13,15,17-hexamethyl-5,10-dioxo ;-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadec-14-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl acetate [ACD/IUPAC Name]
(2S,3R,4S,6R)-4-(Dimethylamino)-2-{[(1R,2S,3R,7R,8S,11R,12S,13S,14R,15R,17R)-8-ethyl-1-hydroxy-12-{[(2S,4S,6S)-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-2,7,11,13,15,17-hexamethyl-5,10-dioxo ;-4,6,9,18-tetraoxatricyclo[13.2.1.03,7]octadec-14-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,3R,4S,6R)-4-(diméthylamino)-2-{[(1R,2S,3R,7R,8S,11R,12S,13S,14R,15R,17R)-8-éthyl-1-hydroxy-12-{[(2S,4S,6S)-4-méthoxy-4,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-2,7,11,13,15,17-hexaméthyl ;-5,10-dioxo-4,6,9,18-tétraoxatricyclo[13.2.1.03,7]octadéc-14-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: 816.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.1±6.0 kJ/mol
Flash Point: 447.5±34.3 °C
Index of Refraction: 1.528
Molar Refractivity: 199.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 4.12
ACD/KOC (pH 5.5): 21.91
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 205.01
ACD/KOC (pH 7.4): 1089.45
Polar Surface Area: 167 Å2
Polarizability: 79.3±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 648.9±5.0 cm3

Click to predict properties on the Chemicalize site


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