Found 1 result

Search term: 78438124 (Found by CSID)
ChemSpider 2D Image | N-{(2S,5S,8S,11R,12S,15S,18S,21R)-5-Benzyl-2-[(2S)-2-butanyl]-21-hydroxy-15-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}-N~2~-[(2S)- 2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-L-alpha-asparagine | C49H69N7O14

N-{(2S,5S,8S,11R,12S,15S,18S,21R)-5-Benzyl-2-[(2S)-2-butanyl]-21-hydroxy-15-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}-N2-[(2S)- 2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-L-α-asparagine

  • Molecular FormulaC49H69N7O14
  • Average mass980.111 Da
  • Monoisotopic mass979.490234 Da
  • ChemSpider ID78438124

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

N-{(2S,5S,8S,11R,12S,15S,18S,21R)-5-Benzyl-2-[(2S)-2-butanyl]-21-hydroxy-15-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}-N2-[(2S)- 2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-L-α-asparagin [German] [ACD/IUPAC Name]
N-{(2S,5S,8S,11R,12S,15S,18S,21R)-5-Benzyl-2-[(2S)-2-butanyl]-21-hydroxy-15-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}-N2-[(2S)- 2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-L-α-asparagine [ACD/IUPAC Name]
N-{(2S,5S,8S,11R,12S,15S,18S,21R)-5-Benzyl-2-[(2S)-2-butanyl]-21-hydroxy-15-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}-N2-[(2S)- 2-hydroxy-3-(4-hydroxyphényl)propanoyl]-L-α-asparagine [French] [ACD/IUPAC Name]
Micropeptin GH979

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1317.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 207.6±3.0 kJ/mol
Flash Point: 750.8±34.3 °C
Index of Refraction: 1.610
Molar Refractivity: 253.4±0.4 cm3
#H bond acceptors: 21
#H bond donors: 9
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 1.51
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.25
ACD/LogD (pH 7.4): -2.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 310 Å2
Polarizability: 100.4±0.5 10-24cm3
Surface Tension: 68.2±5.0 dyne/cm
Molar Volume: 731.3±5.0 cm3

Click to predict properties on the Chemicalize site


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