ChemSpider 2D Image | (3S,6R,9S,12R,15S,18R)-3,9,15-Tri[(2R)-2-butanyl]-6-butyl-4,10,12,16,18-pentamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone | C33H57N3O9

(3S,6R,9S,12R,15S,18R)-3,9,15-Tri[(2R)-2-butanyl]-6-butyl-4,10,12,16,18-pentamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

  • Molecular FormulaC33H57N3O9
  • Average mass639.820 Da
  • Monoisotopic mass639.409485 Da
  • ChemSpider ID23196281
  • defined stereocentres - 6 of 9 defined stereocentres


More details:






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

(3S,6R,9S,12R,15S,18R)-3,9,15-Tri[(2R)-2-butanyl]-6-butyl-4,10,12,16,18-pentamethyl-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)-3,9,15-Tri[(2R)-2-butanyl]-6-butyl-4,10,12,16,18-pentamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone [ACD/IUPAC Name]
(3S,6R,9S,12R,15S,18R)-3,9,15-Tri[(2R)-2-butanyl]-6-butyl-4,10,12,16,18-pentaméthyl-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, 6-butyl-4,10,12,16,18-pentamethyl-3,9,15-tris[(1R)-1-methylpropyl]-, (3S,6R,9S,12R,15S,18R)- [ACD/Index Name]
(3S,6R,9S,12R,15S,18R)-6-Butyl-3,9,15-tri-sec-butyl-4,10,12,16,18-pentamethyl-1,7,13-trioxa-4,10,16-triaza-cyclooctadecane-2,5,8,11,14,17-hexaone

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

Density: 1.0±0.1 g/cm3
Boiling Point: 839.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.9±3.0 kJ/mol
Flash Point: 461.3±34.3 °C
Index of Refraction: 1.457
Molar Refractivity: 169.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 398.49
ACD/KOC (pH 5.5): 2529.20
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 398.49
ACD/KOC (pH 7.4): 2529.21
Polar Surface Area: 140 Å2
Polarizability: 67.1±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 621.0±3.0 cm3

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