ChemSpider 2D Image | (3R,4R,5R,6R,7R,9R,10Z,12S,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-13-hydroxy-12-(2-hydroxyethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo oxacyclotetradec-10-en-4-yl benzoate | C39H63NO10

(3R,4R,5R,6R,7R,9R,10Z,12S,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-13-hydroxy-12-(2-hydroxyethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo oxacyclotetradec-10-en-4-yl benzoate

  • Molecular FormulaC39H63NO10
  • Average mass705.918 Da
  • Monoisotopic mass705.445190 Da
  • ChemSpider ID8570458

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(3R,4R,5R,6R,7R,9R,10Z,12S,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-13-hydroxy-12-(2-hydroxyethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo oxacyclotetradec-10-en-4-yl benzoate [ACD/IUPAC Name]
(3R,4R,5R,6R,7R,9R,10Z,12S,13S,14R)-6-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-13-hydroxy-12-(2-hydroxyethyl)-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo oxacyclotetradec-10-en-4-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (3R,4R,5R,6R,7R,9R,10Z,12S,13S,14R)-6-{[(2S,3R,4S,6R)-4-(diméthylamino)-3-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-14-éthyl-13-hydroxy-12-(2-hydroxyéthyl)-7-méthoxy-3,5,7,9,11,13-hexa méthyl-2-oxooxacyclotétradéc-10-én-4-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: 782.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.4±3.0 kJ/mol
Flash Point: 426.8±32.9 °C
Index of Refraction: 1.543
Molar Refractivity: 192.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 78.54
ACD/KOC (pH 5.5): 158.61
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 3996.05
ACD/KOC (pH 7.4): 8069.96
Polar Surface Area: 144 Å2
Polarizability: 76.3±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 610.0±5.0 cm3

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