ChemSpider 2D Image | (2S,4R,6R)-6-{[(3aR,8R,9R,10S,11S,12R,15R,15aS)-9-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-15-ethyl-3-hydroxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-5,13-dioxote tradecahydro-2H-furo[2,3-c]oxacyclotetradecin-11-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl benzoate | C47H75NO14

(2S,4R,6R)-6-{[(3aR,8R,9R,10S,11S,12R,15R,15aS)-9-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-15-ethyl-3-hydroxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-5,13-dioxote tradecahydro-2H-furo[2,3-c]oxacyclotetradecin-11-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl benzoate

  • Molecular FormulaC47H75NO14
  • Average mass878.097 Da
  • Monoisotopic mass877.518738 Da
  • ChemSpider ID9483939

  • defined stereocentres - 15 of 19 defined stereocentres

More details:

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

(2S,4R,6R)-6-{[(3aR,8R,9R,10S,11S,12R,15R,15aS)-9-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-15-ethyl-3-hydroxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-5,13-dioxote tradecahydro-2H-furo[2,3-c]oxacyclotetradecin-11-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl benzoate [ACD/IUPAC Name]
(2S,4R,6R)-6-{[(3aR,8R,9R,10S,11S,12R,15R,15aS)-9-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-15-ethyl-3-hydroxy-8-methoxy-4,6,8,10,12,15a-hexamethyl-5,13-dioxote tradecahydro-2H-furo[2,3-c]oxacyclotetradecin-11-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (2S,4R,6R)-6-{[(3aR,8R,9R,10S,11S,12R,15R,15aS)-9-{[(2S,3R,4S,6R)-4-(diméthylamino)-3-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-15-éthyl-3-hydroxy-8-méthoxy-4,6,8,10,12,15a-hexaméthyl- 5,13-dioxotétradécahydro-2H-furo[2,3-c]oxacyclotétradécin-11-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: 885.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.8±3.0 kJ/mol
Flash Point: 489.4±34.3 °C
Index of Refraction: 1.543
Molar Refractivity: 231.1±0.4 cm3
#H bond acceptors: 15
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 31.50
ACD/KOC (pH 5.5): 82.61
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 1603.23
ACD/KOC (pH 7.4): 4204.75
Polar Surface Area: 178 Å2
Polarizability: 91.6±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 733.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement