ChemSpider 2D Image | N-{[(2R)-2-{(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-{(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-Ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec -13-en-9-yl}-3-hydroxy-4-methyl-5-oxo-2-octanyl]-5-methyltetrahydro-2H-pyran-2-yl}butanoyl]oxy}-2-hydroxybenzamide | C49H75NO13

N-{[(2R)-2-{(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-{(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-Ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec -13-en-9-yl}-3-hydroxy-4-methyl-5-oxo-2-octanyl]-5-methyltetrahydro-2H-pyran-2-yl}butanoyl]oxy}-2-hydroxybenzamide

  • Molecular FormulaC49H75NO13
  • Average mass886.119 Da
  • Monoisotopic mass885.523865 Da
  • ChemSpider ID76791258

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

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

Benzamide, N-[(2R)-2-[(2R,5S,6R)-6-[(1S,2S,3S,5R)-5-[(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5. 3]pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]tetrahydro-5-methyl-2H-pyran-2-yl]-1-oxobutoxy]-2-hydroxy- [ACD/Index Name]
N-{[(2R)-2-{(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-{(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-Ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec -13-en-9-yl}-3-hydroxy-4-methyl-5-oxo-2-octanyl]-5-methyltetrahydro-2H-pyran-2-yl}butanoyl]oxy}-2-hydroxybenzamid [German] [ACD/IUPAC Name]
N-{[(2R)-2-{(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-{(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-Ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec -13-en-9-yl}-3-hydroxy-4-methyl-5-oxo-2-octanyl]-5-methyltetrahydro-2H-pyran-2-yl}butanoyl]oxy}-2-hydroxybenzamide [ACD/IUPAC Name]
N-{[(2R)-2-{(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-{(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-Éthyl-5-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]-15-hydroxy-2,10,12-triméthyl-1,6,8-trioxadispiro[4.1.5.3]pentadéc -13-én-9-yl}-3-hydroxy-4-méthyl-5-oxo-2-octanyl]-5-méthyltétrahydro-2H-pyran-2-yl}butanoyl]oxy}-2-hydroxybenzamide [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.572
Molar Refractivity: 235.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 7.74
ACD/LogD (pH 5.5): 6.88
ACD/BCF (pH 5.5): 100092.60
ACD/KOC (pH 5.5): 131927.72
ACD/LogD (pH 7.4): 6.76
ACD/BCF (pH 7.4): 74886.08
ACD/KOC (pH 7.4): 98704.09
Polar Surface Area: 200 Å2
Polarizability: 93.5±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 716.5±5.0 cm3

Click to predict properties on the Chemicalize site


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