ChemSpider 2D Image | (5S,5aS,7aR,12S,12aS,14aR)-7a,14a-Bis(methylsulfanyl)-7,14-dioxo-5,5a,7a,8,12,12a,14a,15-octahydro-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indole-5,12-diyl (3S,3'S)bis(3-hydroxyo ctanoate) | C36H50N2O9S2

(5S,5aS,7aR,12S,12aS,14aR)-7a,14a-Bis(methylsulfanyl)-7,14-dioxo-5,5a,7a,8,12,12a,14a,15-octahydro-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indole-5,12-diyl (3S,3'S)bis(3-hydroxyo ctanoate)

  • Molecular FormulaC36H50N2O9S2
  • Average mass718.920 Da
  • Monoisotopic mass718.295776 Da
  • ChemSpider ID40256647

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,3'S)Bis(3-hydroxyoctanoate) de (5S,5aS,7aR,12S,12aS,14aR)-7a,14a-bis(méthylsulfanyl)-7,14-dioxo-5,5a,7a,8,12,12a,14a,15-octahydro-7H,14H-oxépino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indo le-5,12-diyle [French] [ACD/IUPAC Name]
(5S,5aS,7aR,12S,12aS,14aR)-7a,14a-Bis(methylsulfanyl)-7,14-dioxo-5,5a,7a,8,12,12a,14a,15-octahydro-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5,12-diyl-(3S,3'S)bis(3-hydroxyoc tanoat) [German] [ACD/IUPAC Name]
(5S,5aS,7aR,12S,12aS,14aR)-7a,14a-Bis(methylsulfanyl)-7,14-dioxo-5,5a,7a,8,12,12a,14a,15-octahydro-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indole-5,12-diyl (3S,3'S)bis(3-hydroxyo ctanoate) [ACD/IUPAC Name]
Octanoic acid, 3-hydroxy-, (5S,5aS,7aR,12S,12aS,14aR)-5,5a,7a,8,12,12a,14a,15-octahydro-7a,14a-bis(methylthio)-7,14-dioxo-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indole-5,12-diyl ester, (3S,3'S)- [ACD/Index Name]
Graphiumin F

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

Density: 1.3±0.1 g/cm3
Boiling Point: 895.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.8±6.0 kJ/mol
Flash Point: 495.3±34.3 °C
Index of Refraction: 1.624
Molar Refractivity: 190.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2779.65
ACD/KOC (pH 5.5): 10157.89
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2779.65
ACD/KOC (pH 7.4): 10157.89
Polar Surface Area: 194 Å2
Polarizability: 75.4±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 538.4±5.0 cm3

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