ChemSpider 2D Image | (-)-enniatin B | C33H57N3O9

(-)-enniatin B

  • Molecular FormulaC33H57N3O9
  • Average mass639.820 Da
  • Monoisotopic mass639.409485 Da
  • ChemSpider ID144430
  • defined stereocentres - 6 of 6 defined stereocentres


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(-)-enniatin B
(3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-Hexaisopropyl-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)-3,6,9,12,15,18-Hexaisopropyl-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)-3,6,9,12,15,18-Hexaisopropyl-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-3,6,9,12,15,18-hexakis(1-methylethyl)-, (3S,6R,9S,12R,15S,18R)- [ACD/Index Name]
917-13-5 [RN]
Enniatin B
H02S2TZR95
(3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-triquinone
(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS051939 [DBID]
AIDS-051939 [DBID]
  • Miscellaneous
    • Chemical Class:

      An enniatin obtained from formal cyclocondensation of three <element>N</element>-[(2<stereo>R</stereo>)-2-hydroxy-3-methylbutanoyl]-<element>N</element>-methyl-<stereo>L</stereo>-valine units. ChEBI CHEBI:64649

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 827.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.2±3.0 kJ/mol
Flash Point: 454.0±34.3 °C
Index of Refraction: 1.460
Molar Refractivity: 169.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 232.22
ACD/KOC (pH 5.5): 1718.39
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 232.22
ACD/KOC (pH 7.4): 1718.39
Polar Surface Area: 140 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 617.2±3.0 cm3

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