ChemSpider 2D Image | (6S,10S,18aR)-6-(1H-Indol-3-ylmethyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5,8,12-trioxo-2,3,5,6,7,8,9,10,11,12,18,18a-dodecahydro-1H-pyrrolo[2,1-c][1,4,7,11]benzoxatriazacyclotetradecine-10-carbox amide | C34H38N6O5S

(6S,10S,18aR)-6-(1H-Indol-3-ylmethyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5,8,12-trioxo-2,3,5,6,7,8,9,10,11,12,18,18a-dodecahydro-1H-pyrrolo[2,1-c][1,4,7,11]benzoxatriazacyclotetradecine-10-carbox amide

  • Molecular FormulaC34H38N6O5S
  • Average mass642.768 Da
  • Monoisotopic mass642.262451 Da
  • ChemSpider ID80821011

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6S,10S,18aR)-6-(1H-Indol-3-ylmethyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5,8,12-trioxo-2,3,5,6,7,8,9,10,11,12,18,18a-dodecahydro-1H-pyrrolo[2,1-c][1,4,7,11]benzoxatriazacyclotetradecin-10-carboxa mid [German] [ACD/IUPAC Name]
(6S,10S,18aR)-6-(1H-Indol-3-ylmethyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5,8,12-trioxo-2,3,5,6,7,8,9,10,11,12,18,18a-dodecahydro-1H-pyrrolo[2,1-c][1,4,7,11]benzoxatriazacyclotetradecine-10-carbox amide [ACD/IUPAC Name]
(6S,10S,18aR)-6-(1H-Indol-3-ylméthyl)-N-[3-(4-méthyl-1,3-thiazol-2-yl)propyl]-5,8,12-trioxo-2,3,5,6,7,8,9,10,11,12,18,18a-dodécahydro-1H-pyrrolo[2,1-c][1,4,7,11]benzoxatriazacyclotétradécine-10-carbox amide [French] [ACD/IUPAC Name]
1H-Pyrrolo[2,1-c][1,4,7,11]benzoxatriazacyclotetradecine-10-carboxamide, 2,3,5,6,7,8,9,10,11,12,18,18a-dodecahydro-6-(1H-indol-3-ylmethyl)-N-[3-(4-methyl-2-thiazolyl)propyl]-5,8,12-trioxo-, (6S,10S,18 aR)- [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: 1036.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.8±3.0 kJ/mol
Flash Point: 580.5±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 175.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.33
ACD/KOC (pH 5.5): 244.60
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.51
ACD/KOC (pH 7.4): 247.45
Polar Surface Area: 174 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 73.2±5.0 dyne/cm
Molar Volume: 465.9±5.0 cm3

Click to predict properties on the Chemicalize site


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