ChemSpider 2D Image | (2S,3S,4R)-6-{[(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-Acetoxy-2-hydroxy-2-pentanyl]-9-{[(3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)tetrahydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-5-oxo-4,13-diox abicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl acetate | C40H67NO14

(2S,3S,4R)-6-{[(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-Acetoxy-2-hydroxy-2-pentanyl]-9-{[(3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)tetrahydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-5-oxo-4,13-diox abicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl acetate

  • Molecular FormulaC40H67NO14
  • Average mass785.958 Da
  • Monoisotopic mass785.456177 Da
  • ChemSpider ID8231615

  • defined stereocentres - 15 of 17 defined stereocentres

More details:

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

(2S,3S,4R)-6-{[(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-Acetoxy-2-hydroxy-2-pentanyl]-9-{[(3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)tetrahydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-5-oxo-4,13-diox abicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl acetate [ACD/IUPAC Name]
(2S,3S,4R)-6-{[(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-Acetoxy-2-hydroxy-2-pentanyl]-9-{[(3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)tetrahydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentamethyl-5-oxo-4,13-diox abicyclo[8.2.1]tridec-1(12)-en-7-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,3S,4R)-6-{[(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-acétoxy-2-hydroxy-2-pentanyl]-9-{[(3R,4S,6R)-3-hydroxy-6-méthyl-4-(méthylamino)tétrahydro-2H-pyran-2-yl]oxy}-2,6,8,10,12-pentaméthyl-5-ox o-4,13-dioxabicyclo[8.2.1]tridéc-1(12)-én-7-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: 791.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.2±6.0 kJ/mol
Flash Point: 432.7±32.9 °C
Index of Refraction: 1.528
Molar Refractivity: 201.0±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 7.16
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 38.46
ACD/KOC (pH 7.4): 169.46
Polar Surface Area: 187 Å2
Polarizability: 79.7±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 652.8±5.0 cm3

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