ChemSpider 2D Image | (3S,12R,16R,17aS)-3-Benzyl-16-hydroxy-12-(1H-indol-3-ylmethyl)-8-(3-pyridinylcarbonyl)dodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone | C35H37N7O6

(3S,12R,16R,17aS)-3-Benzyl-16-hydroxy-12-(1H-indol-3-ylmethyl)-8-(3-pyridinylcarbonyl)dodecahydro-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 ID62730256

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,12R,16R,17aS)-3-Benzyl-16-hydroxy-12-(1H-indol-3-ylmethyl)-8-(3-pyridinylcarbonyl)dodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-1,4,10,13(5H)-tetron [German] [ACD/IUPAC Name]
(3S,12R,16R,17aS)-3-Benzyl-16-hydroxy-12-(1H-indol-3-ylmethyl)-8-(3-pyridinylcarbonyl)dodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone [ACD/IUPAC Name]
(3S,12R,16R,17aS)-3-Benzyl-16-hydroxy-12-(1H-indol-3-ylméthyl)-8-(3-pyridinylcarbonyl)dodécahydro-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-(phenylmethyl)-8-(3-pyridinylcarbonyl)-, (3S,12R,16R,17aS)- [ACD/Index Name]
(3S,12R,16R,17aS)-3-benzyl-16-hydroxy-12-(1H-indol-3-ylmethyl)-8-(pyridin-3-ylcarbonyl)dodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1090.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 167.7±3.0 kJ/mol
Flash Point: 613.3±34.3 °C
Index of Refraction: 1.702
Molar Refractivity: 176.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -2.92
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 37.06
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.51
Polar Surface Area: 177 Å2
Polarizability: 69.9±0.5 10-24cm3
Surface Tension: 81.5±5.0 dyne/cm
Molar Volume: 455.1±5.0 cm3

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