ChemSpider 2D Image | (2S,3R,4S,6R)-4-(Dimethylamino)-2-{[(1R,2R,3R,8S,9R,10S,13E,17R,19R)-3-ethyl-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7,18-trioxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-9-yl]oxy}-6-methyltetrahydro-2H-py ran-3-yl acetate | C35H57NO11

(2S,3R,4S,6R)-4-(Dimethylamino)-2-{[(1R,2R,3R,8S,9R,10S,13E,17R,19R)-3-ethyl-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7,18-trioxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-9-yl]oxy}-6-methyltetrahydro-2H-py ran-3-yl acetate

  • Molecular FormulaC35H57NO11
  • Average mass667.827 Da
  • Monoisotopic mass667.393188 Da
  • ChemSpider ID8614851

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(2S,3R,4S,6R)-4-(Dimethylamino)-2-{[(1R,2R,3R,8S,9R,10S,13E,17R,19R)-3-ethyl-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7,18-trioxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-9-yl]oxy}-6-methyltetrahydro-2H-py ran-3-yl acetate [ACD/IUPAC Name]
(2S,3R,4S,6R)-4-(Dimethylamino)-2-{[(1R,2R,3R,8S,9R,10S,13E,17R,19R)-3-ethyl-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7,18-trioxo-4,11,16-trioxabicyclo[8.6.4]icos-13-en-9-yl]oxy}-6-methyltetrahydro-2H-py ran-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,3R,4S,6R)-4-(diméthylamino)-2-{[(1R,2R,3R,8S,9R,10S,13E,17R,19R)-3-éthyl-2-hydroxy-2,6,8,10,17,19-hexaméthyl-5,7,18-trioxo-4,11,16-trioxabicyclo[8.6.4]icos-13-én-9-yl]oxy}-6-méthyltétra hydro-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: 758.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.0±6.0 kJ/mol
Flash Point: 412.3±32.9 °C
Index of Refraction: 1.522
Molar Refractivity: 174.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 1.80
ACD/KOC (pH 5.5): 12.23
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 88.91
ACD/KOC (pH 7.4): 604.49
Polar Surface Area: 147 Å2
Polarizability: 69.0±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 570.4±5.0 cm3

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