ChemSpider 2D Image | N-{(2R,6S,14aS,15S,16S,20R,23S,25aS)-11-[(2-Aminoethyl)amino]-2,15-dihydroxy-6-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-23-[(1R)-1-hydroxy-2-phenylethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydr
o-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4'-(octyloxy)-4-biphenylcarboxamide | C56H79N9O13

N-{(2R,6S,14aS,15S,16S,20R,23S,25aS)-11-[(2-Aminoethyl)amino]-2,15-dihydroxy-6-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-23-[(1R)-1-hydroxy-2-phenylethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydr o-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4'-(octyloxy)-4-biphenylcarboxamide

  • Molecular FormulaC56H79N9O13
  • Average mass1086.279 Da
  • Monoisotopic mass1085.579712 Da
  • ChemSpider ID17231781
  • defined stereocentres - 10 of 12 defined stereocentres


More details:






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

[1,1'-Biphenyl]-4-carboxamide, N-[(2R,6S,14aS,15S,16S,20R,23S,25aS)-11-[(2-aminoethyl)amino]tetracosahydro-2,15-dihydroxy-6-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-23-[(1R)-1-hydroxy-2-phenylethyl]-1 6-methyl-5,8,14,19,22,25-hexaoxo-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosin-9-yl]-4'-(octyloxy)- [ACD/Index Name]
N-{(2R,6S,14aS,15S,16S,20R,23S,25aS)-11-[(2-Aminoethyl)amino]-2,15-dihydroxy-6-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-23-[(1R)-1-hydroxy-2-phenylethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydr o-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4'-(octyloxy)-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-{(2R,6S,14aS,15S,16S,20R,23S,25aS)-11-[(2-Aminoethyl)amino]-2,15-dihydroxy-6-[(1R)-1-hydroxyethyl]-20-(hydroxymethyl)-23-[(1R)-1-hydroxy-2-phenylethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydr o-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4'-(octyloxy)-4-biphenylcarboxamide [ACD/IUPAC Name]
N-{(2R,6S,14aS,15S,16S,20R,23S,25aS)-11-[(2-Aminoéthyl)amino]-2,15-dihydroxy-6-[(1R)-1-hydroxyéthyl]-20-(hydroxyméthyl)-23-[(1R)-1-hydroxy-2-phényléthyl]-16-méthyl-5,8,14,19,22,25-hexaoxotétracosahydr o-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohénicosin-9-yl}-4'-(octyloxy)-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
Aminocandin
exaazatricyclo[22.3.0.0⁹,¹³]heptacosan-18-yl]-4-[4-(octyloxy)phenyl]benzamide
N-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-[(2-aminoethyl)amino]-11,25-dihydroxy-6-[(1R)-1-hydroxy-2-phenylethyl]-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-h
N-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-[(2-aminoethyl)amino]-11,25-dihydroxy-6-[(1R)-1-hydroxy-2-phenylethyl]-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(octyloxy)phenyl]benzamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1370.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 217.3±3.0 kJ/mol
Flash Point: 782.6±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 289.3±0.4 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -3.24
ACD/LogD (pH 5.5): -4.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 335 Å2
Polarizability: 114.7±0.5 10-24cm3
Surface Tension: 74.9±5.0 dyne/cm
Molar Volume: 799.1±5.0 cm3

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