ChemSpider 2D Image | (5S,5aS,7aR,12S,12aS,14aR)-12-Hydroxy-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-yl (3S)-3-hydroxyoct anoate | C28H36N2O7S2

(5S,5aS,7aR,12S,12aS,14aR)-12-Hydroxy-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-yl (3S)-3-hydroxyoct anoate

  • Molecular FormulaC28H36N2O7S2
  • Average mass576.725 Da
  • Monoisotopic mass576.196411 Da
  • ChemSpider ID40256648

  • 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,12S,12aS,14aR)-12-hydroxy-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]i ndol-5-yle [French] [ACD/IUPAC Name]
(5S,5aS,7aR,12S,12aS,14aR)-12-Hydroxy-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-yl (3S)-3-hydroxyoct anoate [ACD/IUPAC Name]
(5S,5aS,7aR,12S,12aS,14aR)-12-Hydroxy-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-yl-(3S)-3-hydroxyoct anoat [German] [ACD/IUPAC Name]
Octanoic acid, 3-hydroxy-, (5S,5aS,7aR,12S,12aS,14aR)-5,5a,7a,8,12,12a,14a,15-octahydro-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: 840.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.8±6.0 kJ/mol
Flash Point: 461.8±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 151.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.67
ACD/KOC (pH 5.5): 641.89
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.67
ACD/KOC (pH 7.4): 641.88
Polar Surface Area: 167 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 70.1±5.0 dyne/cm
Molar Volume: 406.9±5.0 cm3

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