ChemSpider 2D Image | (3S,6R,12R,16R,17aS)-16-Hydroxy-12-(1H-indol-3-ylmethyl)-8-isonicotinoyl-3-methyl-6-phenyldodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone | C35H37N7O6

(3S,6R,12R,16R,17aS)-16-Hydroxy-12-(1H-indol-3-ylmethyl)-8-isonicotinoyl-3-methyl-6-phenyldodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone

  • Molecular FormulaC35H37N7O6
  • Average mass651.712 Da
  • Monoisotopic mass651.280518 Da
  • ChemSpider ID71342309

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6R,12R,16R,17aS)-16-Hydroxy-12-(1H-indol-3-ylmethyl)-8-isonicotinoyl-3-methyl-6-phenyldodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-1,4,10,13(5H)-tetron [German] [ACD/IUPAC Name]
(3S,6R,12R,16R,17aS)-16-Hydroxy-12-(1H-indol-3-ylmethyl)-8-isonicotinoyl-3-methyl-6-phenyldodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone [ACD/IUPAC Name]
(3S,6R,12R,16R,17aS)-16-Hydroxy-12-(1H-indol-3-ylméthyl)-8-isonicotinoyl-3-méthyl-6-phényldodécahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadécine-1,4,10,13(5H)-tétrone [French] [ACD/IUPAC Name]
1H-Pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone, dodecahydro-16-hydroxy-12-(1H-indol-3-ylmethyl)-3-methyl-6-phenyl-8-(4-pyridinylcarbonyl)-, (3S,6R,12R,16R,17aS)- [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: 1090.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 167.6±3.0 kJ/mol
Flash Point: 613.1±34.3 °C
Index of Refraction: 1.700
Molar Refractivity: 176.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -2.59
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 41.78
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 42.44
Polar Surface Area: 177 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 80.6±5.0 dyne/cm
Molar Volume: 455.7±5.0 cm3

Click to predict properties on the Chemicalize site


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