Found 1 result

Search term: 10148201 (Found by CSID)
ChemSpider 2D Image | N-{(3S,6S,9S,12S,15R,16S,19S,22S,26R,27aS)-6-Benzyl-9-[(2S)-2-butanyl]-19-isobutyl-12-isopropyl-2,3,8,11,15,18,21,22,26-nonamethyl-1,4,7,10,13,17,20,23-octaoxotetracosahydro-1H,15H-pyrrolo[2,1-o][1,4, 7,10,13,16,19,22]oxaheptaazacyclopentacosin-16-yl}benzamide | C54H80N8O10

N-{(3S,6S,9S,12S,15R,16S,19S,22S,26R,27aS)-6-Benzyl-9-[(2S)-2-butanyl]-19-isobutyl-12-isopropyl-2,3,8,11,15,18,21,22,26-nonamethyl-1,4,7,10,13,17,20,23-octaoxotetracosahydro-1H,15H-pyrrolo[2,1-o][1,4, 7,10,13,16,19,22]oxaheptaazacyclopentacosin-16-yl}benzamide

  • Molecular FormulaC54H80N8O10
  • Average mass1001.261 Da
  • Monoisotopic mass1000.599731 Da
  • ChemSpider ID10148201

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

Benzamide, N-[(3S,6S,9S,12S,15R,16S,19S,22S,26R,27aS)-tetracosahydro-2,3,8,11,15,18,21,22,26-nonamethyl-12-(1-methylethyl)-9-[(1S)-1-methylpropyl]-19-(2-methylpropyl)-1,4,7,10,13,17,20,23-octaoxo-6-(p henylmethyl)-1H,15H-pyrrolo[2,1-o][1,4,7,10,13,16,19,22]oxaheptaazacyclopentacosin-16-yl]- [ACD/Index Name]
N-{(3S,6S,9S,12S,15R,16S,19S,22S,26R,27aS)-6-Benzyl-9-[(2S)-2-butanyl]-19-isobutyl-12-isopropyl-2,3,8,11,15,18,21,22,26-nonamethyl-1,4,7,10,13,17,20,23-octaoxotetracosahydro-1H,15H-pyrrolo[2,1-o][1,4, 7,10,13,16,19,22]oxaheptaazacyclopentacosin-16-yl}benzamid [German] [ACD/IUPAC Name]
N-{(3S,6S,9S,12S,15R,16S,19S,22S,26R,27aS)-6-Benzyl-9-[(2S)-2-butanyl]-19-isobutyl-12-isopropyl-2,3,8,11,15,18,21,22,26-nonamethyl-1,4,7,10,13,17,20,23-octaoxotetracosahydro-1H,15H-pyrrolo[2,1-o][1,4, 7,10,13,16,19,22]oxaheptaazacyclopentacosin-16-yl}benzamide [ACD/IUPAC Name]
N-{(3S,6S,9S,12S,15R,16S,19S,22S,26R,27aS)-6-Benzyl-9-[(2S)-2-butanyl]-19-isobutyl-12-isopropyl-2,3,8,11,15,18,21,22,26-nonaméthyl-1,4,7,10,13,17,20,23-octaoxotétracosahydro-1H,15H-pyrrolo[2,1-o][1,4, 7,10,13,16,19,22]oxaheptaazacyclopentacosin-16-yl}benzamide [French] [ACD/IUPAC Name]
Pteratide II

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1169.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 173.5±3.0 kJ/mol
Flash Point: 660.9±34.3 °C
Index of Refraction: 1.580
Molar Refractivity: 275.0±0.4 cm3
#H bond acceptors: 18
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.65
ACD/KOC (pH 5.5): 672.31
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.65
ACD/KOC (pH 7.4): 672.30
Polar Surface Area: 206 Å2
Polarizability: 109.0±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 825.6±5.0 cm3

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