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Search term: 25050783 (Found by CSID)
ChemSpider 2D Image | lyngbyabellin J | C37H51Cl2N3O12S2

lyngbyabellin J

  • Molecular FormulaC37H51Cl2N3O12S2
  • Average mass864.850 Da
  • Monoisotopic mass863.229126 Da
  • ChemSpider ID25050783

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3R,4S)-3-Acétoxy-4-(butyrylamino)-5-méthylhexanoate de (5R,12S,13S,16R)-12-(4,4-dichloropentyl)-16-[(2S)-2-hydroxy-2-butanyl]-13-méthyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[1 ;5.2.1.16,9]hénicosa-1(19),6(21),8,17(20)-tétraén-5-yle [French] [ACD/IUPAC Name]
(5R,12S,13S,16R)-12-(4,4-Dichloropentyl)-16-[(2S)-2-hydroxy-2-butanyl]-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl (3R,4S)-3-acetoxy-4-(butyrylamino)-5-methylhexanoate [ACD/IUPAC Name]
(5R,12S,13S,16R)-12-(4,4-Dichlorpentyl)-16-[(2S)-2-hydroxy-2-butanyl]-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl-( 3R,4S)-3-acetoxy-4-(butyrylamino)-5-methylhexanoat [German] [ACD/IUPAC Name]
Hexanoic acid, 3-(acetyloxy)-5-methyl-4-[(1-oxobutyl)amino]-, (5R,12S,13S,16R)-12-(4,4-dichloropentyl)-16-[(1S)-1-hydroxy-1-methylpropyl]-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diaz ;atricyclo[15.2.1.16,9]heneicosa-6(21),8,17(20),19-tetraen-5-yl ester, (3R,4S)- [ACD/Index Name]
lyngbyabellin J

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

Density: 1.4±0.1 g/cm3
Boiling Point: 972.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.3±3.0 kJ/mol
Flash Point: 541.7±34.3 °C
Index of Refraction: 1.566
Molar Refractivity: 209.0±0.4 cm3
#H bond acceptors: 15
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4103.83
ACD/KOC (pH 5.5): 13425.02
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4103.83
ACD/KOC (pH 7.4): 13425.02
Polar Surface Area: 263 Å2
Polarizability: 82.8±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 640.5±5.0 cm3

Click to predict properties on the Chemicalize site


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