ChemSpider 2D Image | (3S,6R,9S,12R,15S,18R)-3-[(2R)-2-Butanyl]-15-[(2S)-2-butanyl]-9-isobutyl-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-[(2R)-2-Butanyl]-15-[(2S)-2-butanyl]-9-isobutyl-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 ID8253836

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(3S,6R,9S,12R,15S,18R)-3-[(2R)-2-Butanyl]-15-[(2S)-2-butanyl]-9-isobutyl-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-[(2R)-2-Butanyl]-15-[(2S)-2-butanyl]-9-isobutyl-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-[(2R)-2-Butanyl]-15-[(2S)-2-butanyl]-9-isobutyl-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, 4,10,16-trimethyl-6,12,18-tris(1-methylethyl)-3-[(1R)-1-methylpropyl]-15-[(1S)-1-methylpropyl]-9-(2-methylpropyl)-, (3S,6R,9S,12R,15S ,18R)- [ACD/Index Name]
(3S,6R,9S,12R,15S,18R)-3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
144446-20-8 [RN]
Enniatin A2
Enniatin F

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

Density: 1.0±0.1 g/cm3
Boiling Point: 847.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.2±3.0 kJ/mol
Flash Point: 466.4±34.3 °C
Index of Refraction: 1.459
Molar Refractivity: 182.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2089.07
ACD/KOC (pH 5.5): 8279.79
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2089.07
ACD/KOC (pH 7.4): 8279.79
Polar Surface Area: 140 Å2
Polarizability: 72.5±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 669.1±3.0 cm3

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