ChemSpider 2D Image | (5S,5aS,7aR,13S,13aS,15aR)-13-Hydroxy-7a,15a-bis(methylsulfanyl)-7,15-dioxo-5,5a,7a,8,13,13a,15a,16-octahydro-7H,15H-bisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazin-5-yl (6E)-3-hydroxy-2,4,6-trimet hyl-5-oxo-6-octenoate | C31H38N2O9S2

(5S,5aS,7aR,13S,13aS,15aR)-13-Hydroxy-7a,15a-bis(methylsulfanyl)-7,15-dioxo-5,5a,7a,8,13,13a,15a,16-octahydro-7H,15H-bisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazin-5-yl (6E)-3-hydroxy-2,4,6-trimet hyl-5-oxo-6-octenoate

  • Molecular FormulaC31H38N2O9S2
  • Average mass646.771 Da
  • Monoisotopic mass646.201843 Da
  • ChemSpider ID40256646

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 9 defined stereocentres

More details:

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

(5S,5aS,7aR,13S,13aS,15aR)-13-Hydroxy-7a,15a-bis(methylsulfanyl)-7,15-dioxo-5,5a,7a,8,13,13a,15a,16-octahydro-7H,15H-bisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazin-5-yl (6E)-3-hydroxy-2,4,6-trimet hyl-5-oxo-6-octenoate [ACD/IUPAC Name]
(5S,5aS,7aR,13S,13aS,15aR)-13-Hydroxy-7a,15a-bis(methylsulfanyl)-7,15-dioxo-5,5a,7a,8,13,13a,15a,16-octahydro-7H,15H-bisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazin-5-yl-(6E)-3-hydroxy-2,4,6-trimet hyl-5-oxo-6-octenoat [German] [ACD/IUPAC Name]
(6E)-3-Hydroxy-2,4,6-triméthyl-5-oxo-6-octénoate de (5S,5aS,7aR,13S,13aS,15aR)-13-hydroxy-7a,15a-bis(méthylsulfanyl)-7,15-dioxo-5,5a,7a,8,13,13a,15a,16-octahydro-7H,15H-bisoxépino[3',4':4,5]pyrrolo[1, 2-a:1',2'-d]pyrazin-5-yle [French] [ACD/IUPAC Name]
6-Octenoic acid, 3-hydroxy-2,4,6-trimethyl-5-oxo-, (5S,5aS,7aR,13S,13aS,15aR)-5,5a,7a,8,13,13a,15a,16-octahydro-13-hydroxy-7a,15a-bis(methylthio)-7,15-dioxo-7H,15H-bisoxepino[3',4':4,5]pyrrolo[1,2-a:1 ',2'-d]pyrazin-5-yl ester, (6E)- [ACD/Index Name]
Graphiumin E

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

Density: 1.4±0.1 g/cm3
Boiling Point: 917.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.5±6.0 kJ/mol
Flash Point: 509.0±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 166.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.48
ACD/KOC (pH 5.5): 117.64
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.48
ACD/KOC (pH 7.4): 117.63
Polar Surface Area: 194 Å2
Polarizability: 66.1±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 452.1±5.0 cm3

Click to predict properties on the Chemicalize site


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