ChemSpider 2D Image | (3S,6R,9S,12R,15S,18R)-3,9,15-Tribenzyl-18-[(2R)-2-butanyl]-6,12-diisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone | C45H57N3O9

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

  • Molecular FormulaC45H57N3O9
  • Average mass783.949 Da
  • Monoisotopic mass783.409485 Da
  • ChemSpider ID2280007

  • 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)-3,9,15-Tribenzyl-18-[(2R)-2-butanyl]-6,12-diisopropyl-4,10-dimethyl-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-Tribenzyl-18-[(2R)-2-butanyl]-6,12-diisopropyl-4,10-dimethyl-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-Tribenzyl-18-[(2R)-2-butanyl]-6,12-diisopropyl-4,10-diméthyl-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-dimethyl-6,12-bis(1-methylethyl)-18-[(1R)-1-methylpropyl]-3,9,15-tris(phenylmethyl)-, (3S,6R,9S,12R,15S,18R)- [ACD/Index Name]
3,9,15-Tribenzyl-18-sec-butyl-6,12-diisopropyl-4,10-dimethyl-1,7,13-trioxa-4,10,16-triaza-cyclooctadecane-2,5,8,11,14,17-hexaone
Beauvericin A

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

AIDS213327 [DBID]
AIDS-213327 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 996.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.6±3.0 kJ/mol
Flash Point: 556.5±34.3 °C
Index of Refraction: 1.528
Molar Refractivity: 214.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6964.14
ACD/KOC (pH 5.5): 19602.68
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6963.93
ACD/KOC (pH 7.4): 19602.10
Polar Surface Area: 149 Å2
Polarizability: 85.1±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 697.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement