ChemSpider 2D Image | 7719 | C45H58N10O13

7719

  • Molecular FormulaC45H58N10O13
  • Average mass947.001 Da
  • Monoisotopic mass946.418457 Da
  • ChemSpider ID8052001
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

183747-35-5 [RN]
2-Acetamido-N-{[(1S,4S,7S,10S,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-isobutyl-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptaazabicyclo[8.8.4]docos-13-yl]acetyl}-2-deoxy-β-D-glucopyranosyl amine [ACD/IUPAC Name]
2-Acetamido-N-{[(1S,4S,7S,10S,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-isobutyl-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptaazabicyclo[8.8.4]docos-13-yl]acetyl}-2-desoxy-β-D-glucopyranosy lamin [German] [ACD/IUPAC Name]
2-Acétamido-N-{2-[(1S,4S,7S,10S,13S,16S)-4-benzyl-7-(1H-indol-3-ylméthyl)-16-isobutyl-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptaazabicyclo[8.8.4]docos-13-yl]acétyl}-2-désoxy-β-D-glucopyrano sylamine [French] [ACD/IUPAC Name]
7719
XW59TYL1XH
β-D-Glucopyranosylamine, 2-(acetylamino)-2-deoxy-N-[2-[(1S,4S,7S,10S,13S,16S)-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-4-(phenylmethyl)-2,5,8,11,14,17,20-heptaazabicyc lo[8.8.4]docos-13-yl]acetyl]- [ACD/Index Name]
nepadutant [INN]
UNII:XW59TYL1XH
UNII-XW59TYL1XH

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 1540.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 250.1±3.0 kJ/mol
Flash Point: 885.5±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 240.4±0.4 cm3
#H bond acceptors: 23
#H bond donors: 13
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -1.61
ACD/LogD (pH 5.5): -2.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.65
ACD/LogD (pH 7.4): -2.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.65
Polar Surface Area: 348 Å2
Polarizability: 95.3±0.5 10-24cm3
Surface Tension: 80.9±5.0 dyne/cm
Molar Volume: 648.7±5.0 cm3

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