ChemSpider 2D Image | N-[(2R,6S,9S,14aS,15S,16S,20S,23S,25aS)-11-[(2-Aminoethyl)amino]-2,15-dihydroxy-6-[(1R)-1-hydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-20-(hydroxymethyl)-16-methyl-5,8,14,19,22,25-hexaox otetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl]-4'-(octyloxy)-4-biphenylcarboxamide | C56H79N9O14

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

  • Molecular FormulaC56H79N9O14
  • Average mass1102.278 Da
  • Monoisotopic mass1101.574707 Da
  • ChemSpider ID9854442

  • defined stereocentres - 11 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,9S,14aS,15S,16S,20S,23S,25aS)-11-[(2-aminoethyl)amino]tetracosahydro-2,15-dihydroxy-6-[(1R)-1-hydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-20-(hy droxymethyl)-16-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,9S,14aS,15S,16S,20S,23S,25aS)-11-[(2-Aminoethyl)amino]-2,15-dihydroxy-6-[(1R)-1-hydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-20-(hydroxymethyl)-16-methyl-5,8,14,19,22,25-hexaox otetracosahydro-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,9S,14aS,15S,16S,20S,23S,25aS)-11-[(2-Aminoethyl)amino]-2,15-dihydroxy-6-[(1R)-1-hydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-20-(hydroxymethyl)-16-methyl-5,8,14,19,22,25-hexaox otetracosahydro-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,9S,14aS,15S,16S,20S,23S,25aS)-11-[(2-Aminoéthyl)amino]-2,15-dihydroxy-6-[(1R)-1-hydroxyéthyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphényl)éthyl]-20-(hydroxyméthyl)-16-méthyl-5,8,14,19,22,25-hexaox otétracosahydro-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]
227472-48-2 [RN]
Aminocandin
HMR3270
IP960
N-[(2R,6S,9S,14aS,15S,16S,20S,23S,25aS)-11-[(2-aminoethyl)amino]-2,15-dihydroxy-6-[(1R)-1-hydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-20-(hydroxymethyl)-16-methyl-5,8,14,19,22,25-hexaox
N-[(2R,6S,9S,14aS,15S,16S,20S,23S,25aS)-11-[(2-aminoethyl)amino]-2,15-dihydroxy-6-[(1R)-1-hydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-20-(hydroxymethyl)-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl]-4'-(octyloxy)biphenyl-4-carboxamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 1403.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 223.4±3.0 kJ/mol
Flash Point: 802.4±34.3 °C
Index of Refraction: 1.652
Molar Refractivity: 290.8±0.4 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -3.97
ACD/LogD (pH 5.5): -4.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 355 Å2
Polarizability: 115.3±0.5 10-24cm3
Surface Tension: 78.2±5.0 dyne/cm
Molar Volume: 795.7±5.0 cm3

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