Found 1 result

Search term: 34525959 (Found by CSID)
ChemSpider 2D Image | N-[(3S,6R,9S,12R,15R,18R,19S)-12-Benzyl-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9,15-diisobutyl-19-methyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-Nalpha-(2-methylbuta noyl)-D-phenylalaninamide | C46H67N7O11

N-[(3S,6R,9S,12R,15R,18R,19S)-12-Benzyl-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9,15-diisobutyl-19-methyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-Nα-(2-methylbuta noyl)-D-phenylalaninamide

  • Molecular FormulaC46H67N7O11
  • Average mass894.065 Da
  • Monoisotopic mass893.489868 Da
  • ChemSpider ID34525959

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

Benzenepropanamide, N-[(3S,6R,9S,12R,15R,18R,19S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(phenylmethyl)-1-oxa-4,7,10,13,16-pentaazacyclo ;nonadec-18-yl]-α-[(2-methyl-1-oxobutyl)amino]-, (αR)- [ACD/Index Name]
N-[(3S,6R,9S,12R,15R,18R,19S)-12-Benzyl-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9,15-diisobutyl-19-methyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-Nα-(2-methylbuta noyl)-D-phenylalaninamid [German] [ACD/IUPAC Name]
N-[(3S,6R,9S,12R,15R,18R,19S)-12-Benzyl-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-9,15-diisobutyl-19-methyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-Nα-(2-methylbuta noyl)-D-phenylalaninamide [ACD/IUPAC Name]
N-[(3S,6R,9S,12R,15R,18R,19S)-12-Benzyl-6-[(1R)-1-hydroxyéthyl]-3-(hydroxyméthyl)-9,15-diisobutyl-19-méthyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadécan-18-yl]-Nα-(2-méthylbuta noyl)-D-phénylalaninamide [French] [ACD/IUPAC Name]
N-[(1R)-1-{[(3S,6R,9S,12R,15R,18R,19S)-12-BENZYL-6-[(1R)-1-HYDROXYETHYL]-3-(HYDROXYMETHYL)-19-METHYL-9,15-BIS(2-METHYLPROPYL)-2,5,8,11,14,17-HEXAOXO-1-OXA-4,7,10,13,16-PENTAAZACYCLONONADECAN-18-YL]CARBAMOYL}-2-PHENYLETHYL]-2-METHYLBUTANAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1268.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 198.7±3.0 kJ/mol
Flash Point: 721.2±34.3 °C
Index of Refraction: 1.581
Molar Refractivity: 237.9±0.4 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 8.01
ACD/KOC (pH 5.5): 154.24
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 8.01
ACD/KOC (pH 7.4): 154.23
Polar Surface Area: 270 Å2
Polarizability: 94.3±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 713.6±5.0 cm3

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