ChemSpider 2D Image | (5S,5aS,7aR,14aR)-12-Hydroxy-7a,14a-bis(methylsulfanyl)-7,14-dioxo-5,5a,7a,8,14a,15-hexahydro-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl (3S)-3-hydroxyoctanoate | C28H34N2O7S2

(5S,5aS,7aR,14aR)-12-Hydroxy-7a,14a-bis(methylsulfanyl)-7,14-dioxo-5,5a,7a,8,14a,15-hexahydro-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl (3S)-3-hydroxyoctanoate

  • Molecular FormulaC28H34N2O7S2
  • Average mass574.709 Da
  • Monoisotopic mass574.180725 Da
  • ChemSpider ID44210902

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S)-3-Hydroxyoctanoate de (5S,5aS,7aR,14aR)-12-hydroxy-7a,14a-bis(méthylsulfanyl)-7,14-dioxo-5,5a,7a,8,14a,15-hexahydro-7H,14H-oxépino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yle [French] [ACD/IUPAC Name]
(5S,5aS,7aR,14aR)-12-Hydroxy-7a,14a-bis(methylsulfanyl)-7,14-dioxo-5,5a,7a,8,14a,15-hexahydro-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl (3S)-3-hydroxyoctanoate [ACD/IUPAC Name]
(5S,5aS,7aR,14aR)-12-Hydroxy-7a,14a-bis(methylsulfanyl)-7,14-dioxo-5,5a,7a,8,14a,15-hexahydro-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl-(3S)-3-hydroxyoctanoat [German] [ACD/IUPAC Name]
Octanoic acid, 3-hydroxy-, (5S,5aS,7aR,14aR)-5,5a,7a,8,14a,15-hexahydro-12-hydroxy-7a,14a-bis(methylthio)-7,14-dioxo-7H,14H-oxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl ester, (3S )- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 834.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.1±3.0 kJ/mol
Flash Point: 458.5±34.3 °C
Index of Refraction: 1.680
Molar Refractivity: 150.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 140.76
ACD/KOC (pH 5.5): 1200.51
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 130.44
ACD/KOC (pH 7.4): 1112.48
Polar Surface Area: 167 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 73.8±5.0 dyne/cm
Molar Volume: 398.9±5.0 cm3

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