Found 1 result

Search term: 78439243 (Found by CSID)
ChemSpider 2D Image | N-[(2S,5S,8S,11S,12S,15S,18S,21R)-15-(3-Amino-3-oxopropyl)-21-hydroxy-5-(4-hydroxybenzyl)-2-isobutyl-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12 -yl]-Nalpha-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-L-tyrosinamide | C53H70N8O15

N-[(2S,5S,8S,11S,12S,15S,18S,21R)-15-(3-Amino-3-oxopropyl)-21-hydroxy-5-(4-hydroxybenzyl)-2-isobutyl-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12 -yl]-Nα-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-L-tyrosinamide

  • Molecular FormulaC53H70N8O15
  • Average mass1059.167 Da
  • Monoisotopic mass1058.496094 Da
  • ChemSpider ID78439243

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

Benzenepropanamide, N-[(1S)-2-[[(2S,5S,8S,11S,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-8-(1-methylethyl)-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo ;-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]-α,4-dihydroxy-, (αR)- [ACD/Index Name]
N-[(2S,5S,8S,11S,12S,15S,18S,21R)-15-(3-Amino-3-oxopropyl)-21-hydroxy-5-(4-hydroxybenzyl)-2-isobutyl-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12 ;-yl]-Nα-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-L-tyrosinamid [German] [ACD/IUPAC Name]
N-[(2S,5S,8S,11S,12S,15S,18S,21R)-15-(3-Amino-3-oxopropyl)-21-hydroxy-5-(4-hydroxybenzyl)-2-isobutyl-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12 ;-yl]-Nα-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-L-tyrosinamide [ACD/IUPAC Name]
N-[(2S,5S,8S,11S,12S,15S,18S,21R)-15-(3-Amino-3-oxopropyl)-21-hydroxy-5-(4-hydroxybenzyl)-2-isobutyl-8-isopropyl-4,11-diméthyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12 ;-yl]-Nα-[(2R)-2-hydroxy-3-(4-hydroxyphényl)propanoyl]-L-tyrosinamide [French] [ACD/IUPAC Name]
Micropeptin TR1058

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1465.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 235.3±3.0 kJ/mol
Flash Point: 840.0±34.3 °C
Index of Refraction: 1.645
Molar Refractivity: 274.0±0.4 cm3
#H bond acceptors: 23
#H bond donors: 12
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.43
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.36
Polar Surface Area: 357 Å2
Polarizability: 108.6±0.5 10-24cm3
Surface Tension: 77.3±5.0 dyne/cm
Molar Volume: 755.7±5.0 cm3

Click to predict properties on the Chemicalize site


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