ChemSpider 2D Image | (2S,3S)-7,7-Dichloro-1-{(1S)-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy}-2-methyl-1-oxo-3-octanyl 2-[(1R)-2-{[(3R,4S)-3-acetoxy-4-(butyrylamino)-6-methylheptanoyl]oxy}-1-hydroxyethyl]-1, 3-thiazole-4-carboxylate | C38H55Cl2N3O12S2

(2S,3S)-7,7-Dichloro-1-{(1S)-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy}-2-methyl-1-oxo-3-octanyl 2-[(1R)-2-{[(3R,4S)-3-acetoxy-4-(butyrylamino)-6-methylheptanoyl]oxy}-1-hydroxyethyl]-1, 3-thiazole-4-carboxylate

  • Molecular FormulaC38H55Cl2N3O12S2
  • Average mass880.892 Da
  • Monoisotopic mass879.260437 Da
  • ChemSpider ID9731750

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,3S)-7,7-Dichlor-1-{(1S)-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy}-2-methyl-1-oxo-3-octanyl-2-[(1R)-2-{[(3R,4S)-3-acetoxy-4-(butyrylamino)-6-methylheptanoyl]oxy}-1-hydroxyethyl]-1,3 -thiazol-4-carboxylat [German] [ACD/IUPAC Name]
(2S,3S)-7,7-Dichloro-1-{(1S)-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylpropoxy}-2-methyl-1-oxo-3-octanyl 2-[(1R)-2-{[(3R,4S)-3-acetoxy-4-(butyrylamino)-6-methylheptanoyl]oxy}-1-hydroxyethyl]-1, 3-thiazole-4-carboxylate [ACD/IUPAC Name]
2-[(1R)-2-{[(3R,4S)-3-Acétoxy-4-(butyrylamino)-6-méthylheptanoyl]oxy}-1-hydroxyéthyl]-1,3-thiazole-4-carboxylate de (2S,3S)-7,7-dichloro-1-{(1S)-1-[4-(méthoxycarbonyl)-1,3-thiazol-2-yl]-2-méthylpropox y}-2-méthyl-1-oxo-3-octanyle [French] [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-[(1R)-2-[[(3R,4S)-3-(acetyloxy)-6-methyl-1-oxo-4-[(1-oxobutyl)amino]heptyl]oxy]-1-hydroxyethyl]-, (1S)-5,5-dichloro-1-[(1S)-2-[(1S)-1-[4-(methoxycarbonyl)-2-thiazolyl]-2-m ethylpropoxy]-1-methyl-2-oxoethyl]hexyl ester [ACD/Index Name]
lyngbyabellin I

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

Density: 1.3±0.1 g/cm3
Boiling Point: 896.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.6±3.0 kJ/mol
Flash Point: 496.1±34.3 °C
Index of Refraction: 1.538
Molar Refractivity: 217.1±0.3 cm3
#H bond acceptors: 15
#H bond donors: 2
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 3
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 7.70
ACD/BCF (pH 5.5): 417194.84
ACD/KOC (pH 5.5): 366953.03
ACD/LogD (pH 7.4): 7.70
ACD/BCF (pH 7.4): 417143.06
ACD/KOC (pH 7.4): 366907.50
Polar Surface Area: 263 Å2
Polarizability: 86.1±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 693.8±3.0 cm3

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