ChemSpider 2D Image | N-{(2R,7E,9S,11R,12R,13E,15S,16S,24E)-23-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,8,11,12,14,15,22,25-octahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,19-dioxo-2,3,5,6,9,10,11,12,14a,15 ,16,17,19,20,23,25a-hexadecahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide | C58H73N7O17

N-{(2R,7E,9S,11R,12R,13E,15S,16S,24E)-23-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,8,11,12,14,15,22,25-octahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,19-dioxo-2,3,5,6,9,10,11,12,14a,15 ,16,17,19,20,23,25a-hexadecahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide

  • Molecular FormulaC58H73N7O17
  • Average mass1140.237 Da
  • Monoisotopic mass1139.506348 Da
  • ChemSpider ID57641950

  • defined stereocentres - 10 of 15 defined stereocentres

More details:

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

[1,1':4',1''-Terphenyl]-4-carboxamide, N-[(2R,7E,9S,11R,12R,13E,15S,16S,24E)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,3,5,6,9,10,11,12,14a,15,16,17,19,20,23,25a-hexadecahydro-2,8,11,12,14 ,15,22,25-octahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,19-dioxo-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosin-9-yl]-4''-(pentyloxy)- [ACD/Index Name]
N-{(2R,7E,9S,11R,12R,13E,15S,16S,24E)-23-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,8,11,12,14,15,22,25-octahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,19-dioxo-2,3,5,6,9,10,11,12,14a,15 ,16,17,19,20,23,25a-hexadecahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamid [German] [ACD/IUPAC Name]
N-{(2R,7E,9S,11R,12R,13E,15S,16S,24E)-23-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,8,11,12,14,15,22,25-octahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,19-dioxo-2,3,5,6,9,10,11,12,14a,15 ,16,17,19,20,23,25a-hexadecahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide [ACD/IUPAC Name]
N-{(2R,7E,9S,11R,12R,13E,15S,16S,24E)-23-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphényl)éthyl]-2,8,11,12,14,15,22,25-octahydroxy-6,20-bis[(1R)-1-hydroxyéthyl]-16-méthyl-5,19-dioxo-2,3,5,6,9,10,11,12,14a,15 ,16,17,19,20,23,25a-hexadécahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohénicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphényl-4-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 289.5±0.5 cm3
#H bond acceptors: 24
#H bond donors: 14
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -3.12
ACD/LogD (pH 5.5): -4.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 391 Å2
Polarizability: 114.8±0.5 10-24cm3
Surface Tension: 62.7±7.0 dyne/cm
Molar Volume: 766.5±7.0 cm3

Click to predict properties on the Chemicalize site


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