Found 33 results

Search term: MF = 'C_{33}H_{44}N_{6}O_{4}'
ChemSpider 2D Image | (13S,16S)-16-Benzyl-13-[(2S)-2-butanyl]-2-methyl-7-(4-propoxybenzoyl)-5,6,7,8,9,10,12,13,15,16-decahydro[1,2,4]triazolo[1,5-d][1,4,7,10]tetraazacyclotetradecine-11,14-dione | C33H44N6O4

(13S,16S)-16-Benzyl-13-[(2S)-2-butanyl]-2-methyl-7-(4-propoxybenzoyl)-5,6,7,8,9,10,12,13,15,16-decahydro[1,2,4]triazolo[1,5-d][1,4,7,10]tetraazacyclotetradecine-11,14-dione

  • Molecular FormulaC33H44N6O4
  • Average mass588.740 Da
  • Monoisotopic mass588.342407 Da
  • ChemSpider ID123954733

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(13S,16S)-16-Benzyl-13-[(2S)-2-butanyl]-2-methyl-7-(4-propoxybenzoyl)-5,6,7,8,9,10,12,13,15,16-decahydro[1,2,4]triazolo[1,5-d][1,4,7,10]tetraazacyclotetradecin-11,14-dion [German] [ACD/IUPAC Name]
(13S,16S)-16-Benzyl-13-[(2S)-2-butanyl]-2-methyl-7-(4-propoxybenzoyl)-5,6,7,8,9,10,12,13,15,16-decahydro[1,2,4]triazolo[1,5-d][1,4,7,10]tetraazacyclotetradecine-11,14-dione [ACD/IUPAC Name]
(13S,16S)-16-Benzyl-13-[(2S)-2-butanyl]-2-méthyl-7-(4-propoxybenzoyl)-5,6,7,8,9,10,12,13,15,16-décahydro[1,2,4]triazolo[1,5-d][1,4,7,10]tétraazacyclotétradécine-11,14-dione [French] [ACD/IUPAC Name]
[1,2,4]Triazolo[1,5-d][1,4,7,10]tetraazacyclotetradecine-11,14-dione, 5,6,7,8,9,10,12,13,15,16-decahydro-2-methyl-13-[(1S)-1-methylpropyl]-16-(phenylmethyl)-7-(4-propoxybenzoyl)-, (13S,16S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.610
Molar Refractivity: 167.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.56
ACD/KOC (pH 5.5): 1112.17
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.81
ACD/KOC (pH 7.4): 1114.43
Polar Surface Area: 118 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 484.0±7.0 cm3

Click to predict properties on the Chemicalize site


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