ChemSpider 2D Image | Methyl (Z)-N-{(8aR,11aS,11bR,11cS)-11c-benzyl-5-[(diethylcarbamoyl)oxy]-6-ethyl-3,9,11-trioxo-10-phenyl-8,8a,9,10,11,11a,11b,11c-octahydro-1H-[1,3]oxazolo[4,3-a]pyrrolo[3,4-h]isoquinolin-1-ylidene}gly cinate | C36H38N4O8

Methyl (Z)-N-{(8aR,11aS,11bR,11cS)-11c-benzyl-5-[(diethylcarbamoyl)oxy]-6-ethyl-3,9,11-trioxo-10-phenyl-8,8a,9,10,11,11a,11b,11c-octahydro-1H-[1,3]oxazolo[4,3-a]pyrrolo[3,4-h]isoquinolin-1-ylidene}gly cinate

  • Molecular FormulaC36H38N4O8
  • Average mass654.709 Da
  • Monoisotopic mass654.268982 Da
  • ChemSpider ID10123296

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(Z)-N-{(8aR,11aS,11bR,11cS)-11c-Benzyl-5-[(diéthylcarbamoyl)oxy]-6-éthyl-3,9,11-trioxo-10-phényl-8,8a,9,10,11,11a,11b,11c-octahydro-1H-[1,3]oxazolo[4,3-a]pyrrolo[3,4-h]isoquinoléin-1-ylidène}glycinate de méthyle [French] [ACD/IUPAC Name]
Glycine, N-[(8aR,11aS,11bR,11cS)-5-[[(diethylamino)carbonyl]oxy]-6-ethyl-8,8a,9,10,11,11a,11b,11c-octahydro-3,9,11-trioxo-10-phenyl-11c-(phenylmethyl)-1H,3H-oxazolo[4,3-a]pyrrolo[3,4-h]isoquinolin-1-y lidene]-, methyl ester, (Z)- [ACD/Index Name]
Methyl (Z)-N-{(8aR,11aS,11bR,11cS)-11c-benzyl-5-[(diethylcarbamoyl)oxy]-6-ethyl-3,9,11-trioxo-10-phenyl-8,8a,9,10,11,11a,11b,11c-octahydro-1H-[1,3]oxazolo[4,3-a]pyrrolo[3,4-h]isoquinolin-1-ylidene}gly cinate [ACD/IUPAC Name]
Methyl-(Z)-N-{(8aR,11aS,11bR,11cS)-11c-benzyl-5-[(diethylcarbamoyl)oxy]-6-ethyl-3,9,11-trioxo-10-phenyl-8,8a,9,10,11,11a,11b,11c-octahydro-1H-[1,3]oxazolo[4,3-a]pyrrolo[3,4-h]isochinolin-1-yliden}glyc inat [German] [ACD/IUPAC Name]

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

SDCCGMLS-0091690.P001 [DBID]
UPCMLD11APGC001134F1:001 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 799.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.3±3.0 kJ/mol
Flash Point: 437.4±35.7 °C
Index of Refraction: 1.648
Molar Refractivity: 176.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7705.65
ACD/KOC (pH 5.5): 21074.96
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7705.76
ACD/KOC (pH 7.4): 21075.28
Polar Surface Area: 135 Å2
Polarizability: 69.9±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 484.5±7.0 cm3

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