ChemSpider 2D Image | Symplocamide A | C46H71BrN10O13

Symplocamide A

  • Molecular FormulaC46H71BrN10O13
  • Average mass1052.019 Da
  • Monoisotopic mass1050.438477 Da
  • ChemSpider ID23314421
  • defined stereocentres - 10 of 10 defined stereocentres


More details:



Featured data source



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L-Glutamamide, N1-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-[3-[(aminocarbonyl)amino]propyl]-5-[(3-bromo-4-methoxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-8-(1-methylethyl)-2-[(1S)-1-methylpropyl]-3,6,9,13, ;16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-N2-(1-oxobutyl)- [ACD/Index Name]
L-glutamamide, N1-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-[3-[(aminocarbonyl)amino]propyl]-5-[(3-bromo-4-methoxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-8-(1-methylethyl)-2-[(1S)-1-methylpropyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-N2-(1-oxobutyl)-
N1-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-(3-bromo-4-methoxybenzyl)-2-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-N2-butanoyl-L-glutamamide
N1-{(2S,5S,8S,11R,12S,15S,18S,21R)-5-(3-Brom-4-methoxybenzyl)-2-[(2S)-2-butanyl]-15-[3-(carbamoylamino)propyl]-21-hydroxy-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaaza bicyclo[16.3.1]docos-12-yl}-N2-butyryl-L-glutamamid [German] [ACD/IUPAC Name]
N1-{(2S,5S,8S,11R,12S,15S,18S,21R)-5-(3-Bromo-4-methoxybenzyl)-2-[(2S)-2-butanyl]-15-[3-(carbamoylamino)propyl]-21-hydroxy-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaaz abicyclo[16.3.1]docos-12-yl}-N2-butyryl-L-glutamamide [ACD/IUPAC Name]
N1-{(2S,5S,8S,11R,12S,15S,18S,21R)-5-(3-Bromo-4-méthoxybenzyl)-2-[(2S)-2-butanyl]-15-[3-(carbamoylamino)propyl]-21-hydroxy-8-isopropyl-4,11-diméthyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaaz abicyclo[16.3.1]docos-12-yl}-N2-butyryl-L-glutamamide [French] [ACD/IUPAC Name]
Symplocamide A [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1346.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 212.7±3.0 kJ/mol
Flash Point: 767.8±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 258.5±0.4 cm3
#H bond acceptors: 23
#H bond donors: 11
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -1.84
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.23
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.23
Polar Surface Area: 340 Å2
Polarizability: 102.5±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 758.0±5.0 cm3

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