ChemSpider 2D Image | 26S048LS2R | C45H57N3O9

26S048LS2R

  • Molecular FormulaC45H57N3O9
  • Average mass783.949 Da
  • Monoisotopic mass783.409485 Da
  • ChemSpider ID2277520
  • defined stereocentres - 6 of 6 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-6,12,18-tri(propan-2-yl)-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
(3S,6R,9S,12R,15S,18R)-3,9,15-Tribenzyl-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)-3,9,15-Tribenzyl-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)-3,9,15-Tribenzyl-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)-3,9,15-tris(phenylmethyl)-, (3S,6R,9S,12R,15S,18R)- [ACD/Index Name]
26048-05-5 [RN]
26S048LS2R
beauvericin
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
(3S,6R,9S,12R,15S,18R)-3,9,15-tris(benzyl)-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-triquinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS208082 [DBID]
AIDS-208082 [DBID]
CHEBI:3000 [DBID]
  • Miscellaneous
    • Chemical Class:

      A trimeric cyclodepsipeptide composed from alternating methylphenylalanyl and hydroxyvaleryl residues. ChEBI CHEBI:3000

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

Density: 1.1±0.1 g/cm3
Boiling Point: 975.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.3±3.0 kJ/mol
Flash Point: 543.8±34.3 °C
Index of Refraction: 1.530
Molar Refractivity: 214.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12321.74
ACD/KOC (pH 5.5): 29491.15
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12321.74
ACD/KOC (pH 7.4): 29491.15
Polar Surface Area: 140 Å2
Polarizability: 85.2±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 695.8±3.0 cm3

Click to predict properties on the Chemicalize site





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