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 (3S)-3-hydroxyoctanoate | C28H36N2O8S2

(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 (3S)-3-hydroxyoctanoate

  • Molecular FormulaC28H36N2O8S2
  • Average mass592.724 Da
  • Monoisotopic mass592.191284 Da
  • ChemSpider ID40256645

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S)-3-Hydroxyoctanoate 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]
(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 (3S)-3-hydroxyoctanoate [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-(3S)-3-hydroxyoctanoat [German] [ACD/IUPAC Name]
Octanoic acid, 3-hydroxy-, (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 este r, (3S)- [ACD/Index Name]
Graphiumin D

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

Density: 1.4±0.1 g/cm3
Boiling Point: 870.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.7±6.0 kJ/mol
Flash Point: 480.1±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 153.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.47
ACD/KOC (pH 5.5): 223.86
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.47
ACD/KOC (pH 7.4): 223.85
Polar Surface Area: 176 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 70.8±5.0 dyne/cm
Molar Volume: 412.9±5.0 cm3

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