ChemSpider 2D Image | emericellamide A | C31H55N5O7

emericellamide A

  • Molecular FormulaC31H55N5O7
  • Average mass609.798 Da
  • Monoisotopic mass609.410156 Da
  • ChemSpider ID17343787

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Featured data source
Natural Product Updates

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(3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone
(3S,6S,9S,12S,18R,19R)-9-Isobutyl-12-isopropyl-3,6,18-trimethyl-19-[(2S)-2-octanyl]-1-oxa-4,7,10,13,16-pentaazacyclononadecan-2,5,8,11,14,17-hexon [German] [ACD/IUPAC Name]
(3S,6S,9S,12S,18R,19R)-9-Isobutyl-12-isopropyl-3,6,18-trimethyl-19-[(2S)-2-octanyl]-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone [ACD/IUPAC Name]
(3S,6S,9S,12S,18R,19R)-9-Isobutyl-12-isopropyl-3,6,18-triméthyl-19-[(2S)-2-octanyl]-1-oxa-4,7,10,13,16-pentaazacyclononadécane-2,5,8,11,14,17-hexone [French] [ACD/IUPAC Name]
1-Oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone, 3,6,18-trimethyl-12-(1-methylethyl)-19-[(1S)-1-methylheptyl]-9-(2-methylpropyl)-, (3S,6S,9S,12S,18R,19R)- [ACD/Index Name]
emericellamide A
  • Miscellaneous

    • Chemical Class:

      An emericellamide derived from <element>N</element>-[(2<stereo>R</stereo>,3<stereo>R</stereo>,4<stereo>S</stereo>)-3-hydroxy-2,4-dimethyldecanoyl]glycyl-<stereo>L</stereo>-valyl-<stereo>L</stereo>-leu cyl-<stereo>L</stereo>-alanyl-<stereo>L</stereo>-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the <element>C</element>-terminal carboxylic acid group. ChEBI CHEBI:64373
      An emericellamide derived from N-[(2R,3R,4S)-3-hydroxy-2,4-dimethyldecanoyl]glycyl-L-valyl-L-leu; cyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with t he C-terminal carboxylic acid group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64373
      An emericellamide derived from N-[(2R,3R,4S)-3-hydroxy-2,4-dimethyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group. ChEBI CHEBI:64373

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

Density: 1.0±0.1 g/cm3
Boiling Point: 933.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.8±3.0 kJ/mol
Flash Point: 518.1±34.3 °C
Index of Refraction: 1.450
Molar Refractivity: 162.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.47
ACD/KOC (pH 5.5): 132.41
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.47
ACD/KOC (pH 7.4): 132.41
Polar Surface Area: 172 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 604.9±3.0 cm3

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