ChemSpider 2D Image | N-{(2R,9S,16S)-16-Amino-2-hydroxy-6,20-bis(1-hydroxyethyl)-23-[2-(4-hydroxyphenyl)ethyl]-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- {4-[4-(dodecyloxy)phenyl]-1-piperazinyl}benzamide | C62H90N10O12

N-{(2R,9S,16S)-16-Amino-2-hydroxy-6,20-bis(1-hydroxyethyl)-23-[2-(4-hydroxyphenyl)ethyl]-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- {4-[4-(dodecyloxy)phenyl]-1-piperazinyl}benzamide

  • Molecular FormulaC62H90N10O12
  • Average mass1167.438 Da
  • Monoisotopic mass1166.673950 Da
  • ChemSpider ID432097

  • defined stereocentres - 3 of 10 defined stereocentres

More details:

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

Benzamide, N-[(2R,9S,16S)-16-aminotetracosahydro-2-hydroxy-6,20-bis(1-hydroxyethyl)-23-[2-(4-hydroxyphenyl)ethyl]-5,8,14,19,22,25-hexaoxo-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneico sin-9-yl]-4-[4-[4-(dodecyloxy)phenyl]-1-piperazinyl]- [ACD/Index Name]
N-{(2R,9S,16S)-16-Amino-2-hydroxy-6,20-bis(1-hydroxyethyl)-23-[2-(4-hydroxyphenyl)ethyl]-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- {4-[4-(dodecyloxy)phenyl]-1-piperazinyl}benzamid [German] [ACD/IUPAC Name]
N-{(2R,9S,16S)-16-Amino-2-hydroxy-6,20-bis(1-hydroxyethyl)-23-[2-(4-hydroxyphenyl)ethyl]-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- {4-[4-(dodecyloxy)phenyl]-1-piperazinyl}benzamide [ACD/IUPAC Name]
N-{(2R,9S,16S)-16-Amino-2-hydroxy-6,20-bis(1-hydroxyéthyl)-23-[2-(4-hydroxyphényl)éthyl]-5,8,14,19,22,25-hexaoxotétracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohénicosin-9-yl}-4- {4-[4-(dodécyloxy)phényl]-1-pipérazinyl}benzamide [French] [ACD/IUPAC Name]
N-{(18S,26S,11R)-26-Amino-3,15-bis(hydroxyethyl)-11-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0<9,13>]heptacos-18-yl}{4-[4-(4-dodecyloxyphenyl)piperazinyl]phenyl}carboxamide

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

AIDS123300 [DBID]
AIDS-123300 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1389.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 220.8±3.0 kJ/mol
Flash Point: 794.0±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 317.6±0.4 cm3
#H bond acceptors: 22
#H bond donors: 11
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 0.14
ACD/LogD (pH 5.5): -2.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.21
Polar Surface Area: 309 Å2
Polarizability: 125.9±0.5 10-24cm3
Surface Tension: 72.3±5.0 dyne/cm
Molar Volume: 881.9±5.0 cm3

Click to predict properties on the Chemicalize site


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