ChemSpider 2D Image | N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-Aminobutyl)-2-[(2S)-2-butanyl]-21-hydroxy-5-(4-hydroxybenzyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-1 2-yl]-N~2~-hexanoyl-L-alpha-asparagine | C46H72N8O13

N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-Aminobutyl)-2-[(2S)-2-butanyl]-21-hydroxy-5-(4-hydroxybenzyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-1 2-yl]-N2-hexanoyl-L-α-asparagine

  • Molecular FormulaC46H72N8O13
  • Average mass945.110 Da
  • Monoisotopic mass944.521912 Da
  • ChemSpider ID8757090

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-Aminobutyl)-2-[(2S)-2-butanyl]-21-hydroxy-5-(4-hydroxybenzyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-1 ;2-yl]-N2-hexanoyl-L-α-asparagin [German] [ACD/IUPAC Name]
N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-Aminobutyl)-2-[(2S)-2-butanyl]-21-hydroxy-5-(4-hydroxybenzyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-1 ;2-yl]-N2-hexanoyl-L-α-asparagine [ACD/IUPAC Name]
N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-Aminobutyl)-2-[(2S)-2-butanyl]-21-hydroxy-5-(4-hydroxybenzyl)-8-isopropyl-4,11-diméthyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-1 ;2-yl]-N2-hexanoyl-L-α-asparagine [French] [ACD/IUPAC Name]
N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2S)-butan-2-yl]-21-hydroxy-5-(4-hydroxybenzyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-N2-hexanoyl-L-α-asparagine
micropeptin SD944

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1282.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 201.1±3.0 kJ/mol
Flash Point: 729.2±34.3 °C
Index of Refraction: 1.588
Molar Refractivity: 244.7±0.4 cm3
#H bond acceptors: 21
#H bond donors: 10
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -0.20
ACD/LogD (pH 5.5): -2.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 316 Å2
Polarizability: 97.0±0.5 10-24cm3
Surface Tension: 65.2±5.0 dyne/cm
Molar Volume: 726.6±5.0 cm3

Click to predict properties on the Chemicalize site


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