ChemSpider 2D Image | (1R,13R,18S)-13-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methyl]-18-{2-[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-4-oxa-6,12,15-triazatricyclo[13.3.1.0~5,10~]nonadeca-5,7,9-triene-11,14-dione | C33H41N7O5

(1R,13R,18S)-13-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methyl]-18-{2-[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5,7,9-triene-11,14-dione

  • Molecular FormulaC33H41N7O5
  • Average mass615.722 Da
  • Monoisotopic mass615.316895 Da
  • ChemSpider ID84488666

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,13R,18S)-13-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methyl]-18-{2-[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5,7,9-trien-11,14-dion [German] [ACD/IUPAC Name]
(1R,13R,18S)-13-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methyl]-18-{2-[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5,7,9-triene-11,14-dione [ACD/IUPAC Name]
(1R,13R,18S)-13-[(1-Benzyl-1H-1,2,3-triazol-4-yl)méthyl]-18-{2-[(2S)-2-(méthoxyméthyl)-1-pyrrolidinyl]-2-oxoéthyl}-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadéca-5,7,9-triène-11,14-dione [French] [ACD/IUPAC Name]
9,13-Methano-9H-pyrido[2,3-b][1,5,8]oxadiazacyclotetradecine-5,8-dione, 6,7,10,11,12,13,14,15-octahydro-12-[2-[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]-2-oxoethyl]-7-[[1-(phenylmethyl)-1H-1,2,3-triazol- 4-yl]methyl]-, (7R,12S,13R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 168.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.69
ACD/KOC (pH 5.5): 226.48
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.70
ACD/KOC (pH 7.4): 226.57
Polar Surface Area: 132 Å2
Polarizability: 66.8±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 446.7±7.0 cm3

Click to predict properties on the Chemicalize site


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