ChemSpider 2D Image | (2S,3R,4S,6R)-4-(Dimethylamino)-2-{[(3R,4S,5R,6R,7R,9R,11S,12S,13R,14S)-14-ethyl-7,12-dihydroxy-4-{[(2S,4S,6S)-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxoox acyclotetradecan-6-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl acetate | C39H69NO12

(2S,3R,4S,6R)-4-(Dimethylamino)-2-{[(3R,4S,5R,6R,7R,9R,11S,12S,13R,14S)-14-ethyl-7,12-dihydroxy-4-{[(2S,4S,6S)-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxoox acyclotetradecan-6-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl acetate

  • Molecular FormulaC39H69NO12
  • Average mass743.965 Da
  • Monoisotopic mass743.481995 Da
  • ChemSpider ID8277074

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(2S,3R,4S,6R)-4-(Dimethylamino)-2-{[(3R,4S,5R,6R,7R,9R,11S,12S,13R,14S)-14-ethyl-7,12-dihydroxy-4-{[(2S,4S,6S)-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxoox acyclotetradecan-6-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl acetate [ACD/IUPAC Name]
(2S,3R,4S,6R)-4-(Dimethylamino)-2-{[(3R,4S,5R,6R,7R,9R,11S,12S,13R,14S)-14-ethyl-7,12-dihydroxy-4-{[(2S,4S,6S)-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxoox acyclotetradecan-6-yl]oxy}-6-methyltetrahydro-2H-pyran-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,3R,4S,6R)-4-(diméthylamino)-2-{[(3R,4S,5R,6R,7R,9R,11S,12S,13R,14S)-14-éthyl-7,12-dihydroxy-4-{[(2S,4S,6S)-4-méthoxy-4,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexaméthyl-2 ,10-dioxooxacyclotétradécan-6-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: 1.1±0.1 g/cm3
Boiling Point: 780.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.5±6.0 kJ/mol
Flash Point: 425.9±32.9 °C
Index of Refraction: 1.514
Molar Refractivity: 195.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 3.81
ACD/KOC (pH 5.5): 20.47
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 190.47
ACD/KOC (pH 7.4): 1023.76
Polar Surface Area: 160 Å2
Polarizability: 77.6±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 649.9±5.0 cm3

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