ChemSpider 2D Image | Lyngbyabellin D | C38H55Cl2N3O13S2

Lyngbyabellin D

  • Molecular FormulaC38H55Cl2N3O13S2
  • Average mass896.892 Da
  • Monoisotopic mass895.255310 Da
  • ChemSpider ID9106209

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,3S)-7,7-Dichlor-1-{(1R,2S)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylbutoxy}-2-methyl-1-oxo-3-octanyl-2-[(1R)-2-{[(3R,4S)-3-acetoxy-4-(butyrylamino)-5-methylhexanoyl]oxy}-1-hydrox yethyl]-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
(2R,3S)-7,7-Dichloro-1-{(1R,2S)-2-hydroxy-1-[4-(methoxycarbonyl)-1,3-thiazol-2-yl]-2-methylbutoxy}-2-methyl-1-oxo-3-octanyl 2-[(1R)-2-{[(3R,4S)-3-acetoxy-4-(butyrylamino)-5-methylhexanoyl]oxy}-1-hydro xyethyl]-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
2-[(1R)-2-{[(3R,4S)-3-Acétoxy-4-(butyrylamino)-5-méthylhexanoyl]oxy}-1-hydroxyéthyl]-1,3-thiazole-4-carboxylate de (2R,3S)-7,7-dichloro-1-{(1R,2S)-2-hydroxy-1-[4-(méthoxycarbonyl)-1,3-thiazol-2-yl]-2- méthylbutoxy}-2-méthyl-1-oxo-3-octanyle [French] [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-[(1R)-2-[[(3R,4S)-3-(acetyloxy)-5-methyl-1-oxo-4-[(1-oxobutyl)amino]hexyl]oxy]-1-hydroxyethyl]-, (1S)-5,5-dichloro-1-[(1R)-2-[(1R,2S)-2-hydroxy-1-[4-(methoxycarbonyl)-2-th iazolyl]-2-methylbutoxy]-1-methyl-2-oxoethyl]hexyl ester [ACD/Index Name]
Lyngbyabellin D

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

Density: 1.3±0.1 g/cm3
Boiling Point: 923.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.7±3.0 kJ/mol
Flash Point: 512.2±34.3 °C
Index of Refraction: 1.546
Molar Refractivity: 218.7±0.3 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 3
ACD/LogP: 7.65
ACD/LogD (pH 5.5): 6.88
ACD/BCF (pH 5.5): 100086.01
ACD/KOC (pH 5.5): 132082.66
ACD/LogD (pH 7.4): 6.88
ACD/BCF (pH 7.4): 100073.48
ACD/KOC (pH 7.4): 132066.13
Polar Surface Area: 283 Å2
Polarizability: 86.7±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 691.0±3.0 cm3

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