Found 3 results

Search term: MF = 'C_{50}H_{72}N_{8}O_{13}'
ChemSpider 2D Image | N~1~-[(3S,6S,9S,12R,13S,16S,19R,21aS)-6-Benzyl-3,16-diisobutyl-9-isopropyl-19-methoxy-5,12-dimethyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-13-yl]-N~2~- [(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-L-aspartamide | C50H72N8O13

N1-[(3S,6S,9S,12R,13S,16S,19R,21aS)-6-Benzyl-3,16-diisobutyl-9-isopropyl-19-methoxy-5,12-dimethyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-13-yl]-N2- [(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-L-aspartamide

  • Molecular FormulaC50H72N8O13
  • Average mass993.153 Da
  • Monoisotopic mass992.521912 Da
  • ChemSpider ID78438082

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

L-Aspartamide, N1-[(3S,6S,9S,12R,13S,16S,19R,21aS)-eicosahydro-19-methoxy-5,12-dimethyl-9-(1-methylethyl)-3,16-bis(2-methylpropyl)-1,4,7,10,14,17-hexaoxo-6-(phenylmethyl)pyrrolo[2,1-l][1,4,7,10,13,1 ;6]oxapentaazacyclononadecin-13-yl]-N2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)-1-oxopropyl]- [ACD/Index Name]
N1-[(3S,6S,9S,12R,13S,16S,19R,21aS)-6-Benzyl-3,16-diisobutyl-9-isopropyl-19-methoxy-5,12-dimethyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-13-yl]-N2- [(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-L-aspartamid [German] [ACD/IUPAC Name]
N1-[(3S,6S,9S,12R,13S,16S,19R,21aS)-6-Benzyl-3,16-diisobutyl-9-isopropyl-19-methoxy-5,12-dimethyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-13-yl]-N2- [(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-L-aspartamide [ACD/IUPAC Name]
N1-[(3S,6S,9S,12R,13S,16S,19R,21aS)-6-Benzyl-3,16-diisobutyl-9-isopropyl-19-méthoxy-5,12-diméthyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadécin-13-yl]-N2- [(2R)-2-hydroxy-3-(4-hydroxyphényl)propanoyl]-L-aspartamide [French] [ACD/IUPAC Name]
Micropeptin HH992

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1315.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 207.1±3.0 kJ/mol
Flash Point: 749.3±34.3 °C
Index of Refraction: 1.599
Molar Refractivity: 260.3±0.4 cm3
#H bond acceptors: 21
#H bond donors: 9
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.67
ACD/KOC (pH 5.5): 70.29
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.66
ACD/KOC (pH 7.4): 70.09
Polar Surface Area: 305 Å2
Polarizability: 103.2±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 762.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement