Found 1 result

Search term: WEHDWNLIIPZEHC (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (3S,12S,16R,17aS)-3-Benzyl-12-[(2S)-2-butanyl]-8-(2,6-difluorobenzoyl)-16-hydroxydodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone | C31H37F2N5O6

(3S,12S,16R,17aS)-3-Benzyl-12-[(2S)-2-butanyl]-8-(2,6-difluorobenzoyl)-16-hydroxydodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone

  • Molecular FormulaC31H37F2N5O6
  • Average mass613.652 Da
  • Monoisotopic mass613.271179 Da
  • ChemSpider ID62736390

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,12S,16R,17aS)-3-Benzyl-12-[(2S)-2-butanyl]-8-(2,6-difluorbenzoyl)-16-hydroxydodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-1,4,10,13(5H)-tetron [German] [ACD/IUPAC Name]
(3S,12S,16R,17aS)-3-Benzyl-12-[(2S)-2-butanyl]-8-(2,6-difluorobenzoyl)-16-hydroxydodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone [ACD/IUPAC Name]
(3S,12S,16R,17aS)-3-Benzyl-12-[(2S)-2-butanyl]-8-(2,6-difluorobenzoyl)-16-hydroxydodécahydro-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, 8-(2,6-difluorobenzoyl)dodecahydro-16-hydroxy-12-[(1S)-1-methylpropyl]-3-(phenylmethyl)-, (3S,12S,16R,17aS)- [ACD/Index Name]
(3S,12S,16R,17aS)-3-benzyl-8-(2,6-difluorobenzoyl)-16-hydroxy-12-[(1S)-1-methylpropyl]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: 948.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.6±3.0 kJ/mol
Flash Point: 527.4±34.3 °C
Index of Refraction: 1.613
Molar Refractivity: 156.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -2.66
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.40
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.40
Polar Surface Area: 148 Å2
Polarizability: 62.0±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 449.3±5.0 cm3

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