ChemSpider 2D Image | 4-[(4-Butylbenzyl)oxy]-N-{(2R,6S,9S,11R,12S,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-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}benzamide | C52H69N7O17

4-[(4-Butylbenzyl)oxy]-N-{(2R,6S,9S,11R,12S,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-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}benzamide

  • Molecular FormulaC52H69N7O17
  • Average mass1064.141 Da
  • Monoisotopic mass1063.474976 Da
  • ChemSpider ID13101704

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

4-[(4-Butylbenzyl)oxy]-N-{(2R,6S,9S,11R,12S,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-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}benzamid [German] [ACD/IUPAC Name]
4-[(4-Butylbenzyl)oxy]-N-{(2R,6S,9S,11R,12S,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-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}benzamide [ACD/IUPAC Name]
4-[(4-Butylbenzyl)oxy]-N-{(2R,6S,9S,11R,12S,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphényl)éthyl]-2,11,12,15-tétrahydroxy-6,20-bis[(1R)-1-hydroxyéthyl]-16-méthyl-5,8,14,19,22, 25-hexaoxotétracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohénicosin-9-yl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(4-butylphenyl)methoxy]-N-[(2R,6S,9S,11R,12S,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]tetracosahydro-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxye thyl]-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]- [ACD/Index 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: 1433.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 229.1±3.0 kJ/mol
Flash Point: 820.5±34.3 °C
Index of Refraction: 1.678
Molar Refractivity: 269.5±0.4 cm3
#H bond acceptors: 24
#H bond donors: 14
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -5.23
ACD/LogD (pH 5.5): -4.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 377 Å2
Polarizability: 106.9±0.5 10-24cm3
Surface Tension: 88.7±5.0 dyne/cm
Molar Volume: 714.5±5.0 cm3

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