ChemSpider 2D Image | enniatin A1 | C35H61N3O9

enniatin A1

  • Molecular FormulaC35H61N3O9
  • Average mass667.873 Da
  • Monoisotopic mass667.440796 Da
  • ChemSpider ID28184660

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,6R,9S,12R,15S,18R)-3,9-Di[(2S)-2-butanyl]-6,12,15,18-tetraisopropyl-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)-3,9-Di[(2S)-2-butanyl]-6,12,15,18-tetraisopropyl-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)-3,9-Di[(2S)-2-butanyl]-6,12,15,18-tétraisopropyl-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-3,6,12,18-tetrakis(1-methylethyl)-9,15-bis[(1S)-1-methylpropyl]-, (3S,6R,9S,12R,15S,18R)- [ACD/Index Name]
4530-21-6 [RN]
enniatin A1
(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-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-triquinone
(3S,6R,9S,12R,15S,18R)-3,9-bis[(2S)-butan-2-yl]-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
(3S,6R,9S,12R,15S,18R)-3,9-di[(2S)-butan-2-yl]-6,12,15,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
More...

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

39458RI529 [DBID]
AIDS051939 [DBID]
AIDS-051939 [DBID]
UNII:39458RI529 [DBID]
UNII-39458RI529 [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>-valine and two <element >N</element>-[(2<stereo>R</stereo>)-2-hydroxy-3-methylbutanoyl]-<element>N</element>-methyl-<stereo>L</stereo>-isoleucine units. ChEBI CHEBI:64652
      An enniatin obtained from formal cyclocondensation of one N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine and two N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-isoleucine units. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64652, CHEBI:64652

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

Density: 1.0±0.1 g/cm3
Boiling Point: 840.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 122.1±3.0 kJ/mol
Flash Point: 462.1±34.3 °C
Index of Refraction: 1.460
Molar Refractivity: 178.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 940.16
ACD/KOC (pH 5.5): 4675.41
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 940.17
ACD/KOC (pH 7.4): 4675.41
Polar Surface Area: 140 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 650.3±3.0 cm3

Click to predict properties on the Chemicalize site


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