ChemSpider 2D Image | (3S,6R,9S,12R,15S,18R)-3-[(2S)-2-Butanyl]-9,15-dibutyl-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone | C36H63N3O9

(3S,6R,9S,12R,15S,18R)-3-[(2S)-2-Butanyl]-9,15-dibutyl-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

  • Molecular FormulaC36H63N3O9
  • Average mass681.900 Da
  • Monoisotopic mass681.456421 Da
  • ChemSpider ID20559416

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3S,6R,9S,12R,15S,18R)-3-[(2S)-2-Butanyl]-9,15-dibutyl-6,12,18-triisopropyl-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-[(2S)-2-Butanyl]-9,15-dibutyl-6,12,18-triisopropyl-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-[(2S)-2-Butanyl]-9,15-dibutyl-6,12,18-triisopropyl-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, 3,9-dibutyl-4,10,16-trimethyl-6,12,18-tris(1-methylethyl)-15-[(1S)-1-methylpropyl]-, (3S,6R,9S,12R,15S,18R)- [ACD/Index Name]
enniatin A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL505109/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 855.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 124.3±3.0 kJ/mol
Flash Point: 471.0±34.3 °C
Index of Refraction: 1.458
Molar Refractivity: 183.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2509.72
ACD/KOC (pH 5.5): 9441.65
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2509.72
ACD/KOC (pH 7.4): 9441.65
Polar Surface Area: 140 Å2
Polarizability: 72.6±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 670.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement