ChemSpider 2D Image | (3aS,4R,7R,9R,11R,13R,15R,15aS)-4-Ethyl-7,9,11,13,15-pentamethyl-2,6,8,14-tetraoxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazo l-11-yl (2E)-3-[4-(2-pyrimidinyl)phenyl]-2-propen-1-yl carbonate | C43H58N4O12

(3aS,4R,7R,9R,11R,13R,15R,15aS)-4-Ethyl-7,9,11,13,15-pentamethyl-2,6,8,14-tetraoxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazo l-11-yl (2E)-3-[4-(2-pyrimidinyl)phenyl]-2-propen-1-yl carbonate

  • Molecular FormulaC43H58N4O12
  • Average mass822.940 Da
  • Monoisotopic mass822.405151 Da
  • ChemSpider ID8329246

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 13 defined stereocentres

More details:

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

(3aS,4R,7R,9R,11R,13R,15R,15aS)-4-Ethyl-7,9,11,13,15-pentamethyl-2,6,8,14-tetraoxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazo l-11-yl (2E)-3-[4-(2-pyrimidinyl)phenyl]-2-propen-1-yl carbonate [ACD/IUPAC Name]
(3aS,4R,7R,9R,11R,13R,15R,15aS)-4-Ethyl-7,9,11,13,15-pentamethyl-2,6,8,14-tetraoxo-10-{[3,4,6-tridesoxy-3-(dimethylamino)-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxaz ol-11-yl-(2E)-3-[4-(2-pyrimidinyl)phenyl]-2-propen-1-ylcarbonat [German] [ACD/IUPAC Name]
Carbonate de (3aS,4R,7R,9R,11R,13R,15R,15aS)-4-éthyl-7,9,11,13,15-pentaméthyl-2,6,8,14-tétraoxo-10-{[3,4,6-tridésoxy-3-(diméthylamino)-D-xylo-hexopyranosyl]oxy}tétradécahydro-2H-oxacyclotétradécino[4, 3-d][1,3]oxazol-11-yle et de (2E)-3-[4-(2-pyrimidinyl)phényl]-2-propén-1-yle [French] [ACD/IUPAC Name]
Carbonic acid, (3aS,4R,7R,9R,11R,13R,15R,15aS)-4-ethyltetradecahydro-7,9,11,13,15-pentamethyl-2,6,8,14-tetraoxo-10-[[3,4,6-trideoxy-3-(dimethylamino)-D-xylo-hexopyranosyl]oxy]-2H-oxacyclotetradecino[4 ,3-d]oxazol-11-yl (2E)-3-[4-(2-pyrimidinyl)phenyl]-2-propen-1-yl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 945.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.2±3.0 kJ/mol
Flash Point: 525.8±34.3 °C
Index of Refraction: 1.578
Molar Refractivity: 213.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 4.03
ACD/KOC (pH 5.5): 19.14
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 205.49
ACD/KOC (pH 7.4): 975.23
Polar Surface Area: 202 Å2
Polarizability: 84.6±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 643.5±5.0 cm3

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