ChemSpider 2D Image | (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-Acetoxy-12-[(1-~11~C)ethanoyloxy]-9-hydroxy-15-{[(2R,3S)-2-hydroxy-5-methyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]oxy}-10,14,20,20-tetramethyl-11, 18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0~1,16~.0~3,10~.0~4,7~]icos-13-en-2-yl benzoate | C44H57NO17

(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-Acetoxy-12-[(1-11C)ethanoyloxy]-9-hydroxy-15-{[(2R,3S)-2-hydroxy-5-methyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]oxy}-10,14,20,20-tetramethyl-11, 18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl benzoate

  • Molecular FormulaC44H57NO17
  • Average mass870.921 Da
  • Monoisotopic mass870.374023 Da
  • ChemSpider ID9710026

  • defined stereocentres - 12 of 12 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-Acetoxy-12-[(1-11C)ethanoyloxy]-9-hydroxy-15-{[(2R,3S)-2-hydroxy-5-methyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]oxy}-10,14,20,20-tetramethyl-11, ;18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl benzoate [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-Acetoxy-12-[(1-11C)ethanoyloxy]-9-hydroxy-15-{[(2R,3S)-2-hydroxy-5-methyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]oxy}-10,14,20,20-tetramethyl-11, ;18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acétoxy-12-[(1-11C)éthanoyloxy]-9-hydroxy-15-{[(2R,3S)-2-hydroxy-5-méthyl-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]oxy}-10,14,20,20-tét raméthyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-én-2-yle [French] [ACD/IUPAC Name]
Hexanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-5-methyl-, (3aS,4R,7R,8aS,9S,10aR,12aS,12bR,13S,13aS)-12a-(acetyloxy)-13-(benzoyloxy)-3a,4,7,8,8a,9,10,10a,12,12a,12b,13-dodecahydro-9- ;hydroxy-5,8a,14,14-tetramethyl-2,8-dioxo-7-[(1-oxoethyl-1-11C)oxy]-6,13a-methano-13aH-1,3-dioxolo[8,9]cyclodeca[1,2-d][1]benzoxet-4-yl ester, (2R,3S)- [ACD/Index Name]

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

Density: 1.4±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 213.2±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 84.5±0.0 10-24cm3
Surface Tension: 60.4±0.0 dyne/cm
Molar Volume: 638.9±0.0 cm3

Click to predict properties on the Chemicalize site


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