ChemSpider 2D Image | (3S,11S)-7-Benzyl-N-{[(2S)-1-ethyl-2-pyrrolidinyl]methyl}-3-isopropyl-5,8,13-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1,4,7,12-benzoxatriazacyclopentadecine-11-carboxamide | C33H45N5O5

(3S,11S)-7-Benzyl-N-{[(2S)-1-ethyl-2-pyrrolidinyl]methyl}-3-isopropyl-5,8,13-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1,4,7,12-benzoxatriazacyclopentadecine-11-carboxamide

  • Molecular FormulaC33H45N5O5
  • Average mass591.741 Da
  • Monoisotopic mass591.342041 Da
  • ChemSpider ID80822682

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,11S)-7-Benzyl-N-{[(2S)-1-ethyl-2-pyrrolidinyl]methyl}-3-isopropyl-5,8,13-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1,4,7,12-benzoxatriazacyclopentadecin-11-carboxamid [German] [ACD/IUPAC Name]
(3S,11S)-7-Benzyl-N-{[(2S)-1-ethyl-2-pyrrolidinyl]methyl}-3-isopropyl-5,8,13-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1,4,7,12-benzoxatriazacyclopentadecine-11-carboxamide [ACD/IUPAC Name]
(3S,11S)-7-Benzyl-N-{[(2S)-1-éthyl-2-pyrrolidinyl]méthyl}-3-isopropyl-5,8,13-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodécahydro-1,4,7,12-benzoxatriazacyclopentadécine-11-carboxamide [French] [ACD/IUPAC Name]
1,4,7,12-Benzoxatriazacyclopentadecine-11-carboxamide, N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-3-(1-methylethyl)-5,8,13-trioxo-7-(phenylmethyl)-, (3S,11S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 903.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.4±3.0 kJ/mol
Flash Point: 500.1±34.3 °C
Index of Refraction: 1.537
Molar Refractivity: 163.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.98
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.21
Polar Surface Area: 120 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 523.4±3.0 cm3

Click to predict properties on the Chemicalize site


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