ChemSpider 2D Image | enniatin B4 | C34H59N3O9

enniatin B4

  • Molecular FormulaC34H59N3O9
  • Average mass653.847 Da
  • Monoisotopic mass653.425110 Da
  • ChemSpider ID2280008

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,6R,9S,12R,15S,18R)-3-Isobutyl-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecan-2,5,8,11,14,17-hexon [German] [ACD/IUPAC Name]
(3S,6R,9S,12R,15S,18R)-3-Isobutyl-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone [ACD/IUPAC Name]
(3S,6R,9S,12R,15S,18R)-3-Isobutyl-6,9,12,15,18-pentaisopropyl-4,10,16-triméthyl-1,7,13-trioxa-4,10,16-triazacyclooctadécane-2,5,8,11,14,17-hexone [French] [ACD/IUPAC Name]
1,7,13-Trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, 4,10,16-trimethyl-3,6,9,12,18-pentakis(1-methylethyl)-15-(2-methylpropyl)-, (3S,6R,9S,12R,15S,18R)- [ACD/Index Name]
enniatin B4
(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
3-Isobutyl-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triaza-cyclooctadecane-2,5,8,11,14,17-hexaone
enniatin D

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

AIDS213328 [DBID]
AIDS-213328 [DBID]
  • Miscellaneous

    • Chemical Class:

      An enniatin obtained from formal cyclocondensation of one <element>N</element>-[(2<stereo>R</stereo>)-2-hydroxy-3-methylbutanoyl]-<element>N</element>-methyl-<stereo>L</stereo>-leucine and two <elemen t>N</element>-[(2<stereo>R</stereo>)-2-hydroxy-3-methylbutanoyl]-<element>N</element>-methyl-<stereo>L</stereo>-valine units. ChEBI CHEBI:64650
      An enniatin obtained from formal cyclocondensation of one N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-leucine and two N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine units. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64650, CHEBI:64650

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

Density: 1.0±0.1 g/cm3
Boiling Point: 834.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.2±3.0 kJ/mol
Flash Point: 458.2±34.3 °C
Index of Refraction: 1.458
Molar Refractivity: 173.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 464.92
ACD/KOC (pH 5.5): 2824.32
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 464.92
ACD/KOC (pH 7.4): 2824.32
Polar Surface Area: 140 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 636.1±3.0 cm3

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