ChemSpider 2D Image | (2S,4R,6R)-6-{[(3a'S,8'R,9'R,10'S,11'S,12'R,15'R,15a'S)-9'-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-15'-ethyl-8'-methoxy-4',6',8',10',12',15a'-hexamethyl-5',13
'-dioxo-4',5',6',7',8',9',10',11',12',13',15',15a'-dodecahydro-3a'H-spiro[cycloprop-2-ene-1,3'-furo[2,3-c]oxacyclotetradecin]-11'-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl benzoate (non-p
referred name) | C49H75NO13

(2S,4R,6R)-6-{[(3a'S,8'R,9'R,10'S,11'S,12'R,15'R,15a'S)-9'-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-15'-ethyl-8'-methoxy-4',6',8',10',12',15a'-hexamethyl-5',13 '-dioxo-4',5',6',7',8',9',10',11',12',13',15',15a'-dodecahydro-3a'H-spiro[cycloprop-2-ene-1,3'-furo[2,3-c]oxacyclotetradecin]-11'-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl benzoate (non-p referred name)

  • Molecular FormulaC49H75NO13
  • Average mass886.119 Da
  • Monoisotopic mass885.523865 Da
  • ChemSpider ID9391808
  • defined stereocentres - 15 of 18 defined stereocentres


More details:






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

(2S,4R,6R)-6-{[(3a'S,8'R,9'R,10'S,11'S,12'R,15'R,15a'S)-9'-{[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-15'-ethyl-8'-methoxy-4',6',8',10',12',15a'-hexamethyl-5',13 '-dioxo-4',5',6',7',8',9',10',11',12',13',15',15a'-dodecahydro-3a'H-spiro[cycloprop-2-ene-1,3'-furo[2,3-c]oxacyclotetradecin]-11'-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl benzoate (non-p referred name) [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: 878.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.8±3.0 kJ/mol
Flash Point: 485.2±34.3 °C
Index of Refraction: 1.550
Molar Refractivity: 236.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 239.87
ACD/KOC (pH 5.5): 353.30
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 12209.14
ACD/KOC (pH 7.4): 17982.41
Polar Surface Area: 158 Å2
Polarizability: 93.8±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 742.6±5.0 cm3

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