ChemSpider 2D Image | (3R,6R,9R,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-Triisobutyl-9,12,21,24,33,36-hexaisopropyl-3,15,27-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17, 20,23,26,29,32,35-dodecone | C57H96N6O18

(3R,6R,9R,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-Triisobutyl-9,12,21,24,33,36-hexaisopropyl-3,15,27-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17, 20,23,26,29,32,35-dodecone

  • Molecular FormulaC57H96N6O18
  • Average mass1153.401 Da
  • Monoisotopic mass1152.678101 Da
  • ChemSpider ID8030708

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3R,6R,9R,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-Triisobutyl-9,12,21,24,33,36-hexaisopropyl-3,15,27-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontan-2,5,8,11,14,17,2 0,23,26,29,32,35-dodecon [German] [ACD/IUPAC Name]
(3R,6R,9R,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-Triisobutyl-9,12,21,24,33,36-hexaisopropyl-3,15,27-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17, 20,23,26,29,32,35-dodecone [ACD/IUPAC Name]
(3R,6R,9R,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-Triisobutyl-9,12,21,24,33,36-hexaisopropyl-3,15,27-triméthyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17, 20,23,26,29,32,35-dodécone [French] [ACD/IUPAC Name]
1,7,13,19,25,31-Hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone, 3,15,27-trimethyl-9,12,21,24,33,36-hexakis(1-methylethyl)-6,18,30-tris(2-methylpropyl)-, (3R,6R,9R,12S,15R,18R,21S,24S,27R,30R,33S,36S)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1341.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 203.4±3.0 kJ/mol
Flash Point: 765.1±34.3 °C
Index of Refraction: 1.447
Molar Refractivity: 294.9±0.3 cm3
#H bond acceptors: 24
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -0.49
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.86
ACD/KOC (pH 5.5): 73.85
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.86
ACD/KOC (pH 7.4): 73.85
Polar Surface Area: 332 Å2
Polarizability: 116.9±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 1104.5±3.0 cm3

Click to predict properties on the Chemicalize site


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