ChemSpider 2D Image | emericellamide B | C34H61N5O7

emericellamide B

  • Molecular FormulaC34H61N5O7
  • Average mass651.877 Da
  • Monoisotopic mass651.457092 Da
  • ChemSpider ID17343788

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Featured data source
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(3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-19-[(2S,4S)-4-methyldecan-2-yl]-9-(2-methylpropyl)-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,4S)-4-methyl-2-decanyl]-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,4S)-4-methyl-2-decanyl]-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,4S)-4-méthyl-2-décanyl]-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, 19-[(1S,3S)-1,3-dimethylnonyl]-3,6,18-trimethyl-12-(1-methylethyl)-9-(2-methylpropyl)-, (3S,6S,9S,12S,18R,19R)- [ACD/Index Name]
emericellamide B
  • Miscellaneous

    • Chemical Class:

      An emericellamide derived from <element>N</element>-[(2<stereo>R</stereo>,3<stereo>R</stereo>,4<stereo>S</stereo>,6<stereo>S</stereo>)-3-hydroxy-2,4,6-trimethyldodecanoyl]glycyl-<stereo>L</stereo>-val yl-<stereo>L</stereo>-leucyl-<stereo>L</stereo>-alanyl-<stereo>L</stereo>-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the <element>C</element>-terminal carbox ylic acid group. ChEBI CHEBI:64374
      An emericellamide derived from N-[(2R,3R,4S,6S)-3-hydroxy-2,4,6-trimethyldodecanoyl]glycyl-L-val; yl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy grou p with the C-terminal carbox; ylic acid group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64374
      An emericellamide derived from N-[(2R,3R,4S,6S)-3-hydroxy-2,4,6-trimethyldodecanoyl]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:64374

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

Density: 1.0±0.1 g/cm3
Boiling Point: 940.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.0±3.0 kJ/mol
Flash Point: 522.7±34.3 °C
Index of Refraction: 1.452
Molar Refractivity: 176.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.55
ACD/KOC (pH 5.5): 466.09
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.55
ACD/KOC (pH 7.4): 466.09
Polar Surface Area: 172 Å2
Polarizability: 70.0±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 654.8±3.0 cm3

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