ChemSpider 2D Image | Coibamide A | C65H110N10O16

Coibamide A

  • Molecular FormulaC65H110N10O16
  • Average mass1287.626 Da
  • Monoisotopic mass1286.810181 Da
  • ChemSpider ID27023755
  • defined stereocentres - 13 of 13 defined stereocentres


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Coibamide A
Coibamide [Wiki]
L-Leucinamide, N-[(2S)-2-[(2S)-2-(dimethylamino)-3-methyl-1-oxobutoxy]-3-methyl-1-oxobutyl]-N,O-dimethyl-L-seryl-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10 ;,12,16,19,22-heptamethyl-15-[(1S)-1-methylpropyl]-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocos-21-yl]-N,N2-dimethyl- [ACD/Index Name]
N-{(2S)-2-[(N,N-Dimethyl-L-valyl)oxy]-3-methylbutanoyl}-N,O-dimethyl-L-seryl-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-2-butanyl]-9-isobutyl-6-(4-methoxybenzyl)-18-(methoxymethyl)-3,4,10,12,16,19,22- ;heptamethyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-N,N2-dimethyl-L-leucinamid [German] [ACD/IUPAC Name]
N-{(2S)-2-[(N,N-Dimethyl-L-valyl)oxy]-3-methylbutanoyl}-N,O-dimethyl-L-seryl-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-2-butanyl]-9-isobutyl-6-(4-methoxybenzyl)-18-(methoxymethyl)-3,4,10,12,16,19,22- ;heptamethyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-N,N2-dimethyl-L-leucinamide [ACD/IUPAC Name]
N-{(2S)-2-[(N,N-Diméthyl-L-valyl)oxy]-3-méthylbutanoyl}-N,O-diméthyl-L-séryl-N-[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-2-butanyl]-9-isobutyl-6-(4-méthoxybenzyl)-18-(méthoxyméthyl)-3,4,10,12,16,19,22- ;heptaméthyl-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]-N,N2-diméthyl-L-leucinamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1255.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 188.1±3.0 kJ/mol
Flash Point: 712.9±34.3 °C
Index of Refraction: 1.549
Molar Refractivity: 345.9±0.4 cm3
#H bond acceptors: 26
#H bond donors: 2
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 2
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 4.97
ACD/KOC (pH 5.5): 43.95
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 94.84
ACD/KOC (pH 7.4): 838.27
Polar Surface Area: 284 Å2
Polarizability: 137.1±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 1088.1±5.0 cm3

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