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 (6E)-3-hydroxy-2, 4,6-trimethyl-5-oxo-6-octenoate | C31H38N2O8S2

(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 (6E)-3-hydroxy-2, 4,6-trimethyl-5-oxo-6-octenoate

  • Molecular FormulaC31H38N2O8S2
  • Average mass630.772 Da
  • Monoisotopic mass630.206970 Da
  • ChemSpider ID40256649

  • 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,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 (6E)-3-hydroxy-2, 4,6-trimethyl-5-oxo-6-octenoate [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-(6E)-3-hydroxy-2, 4,6-trimethyl-5-oxo-6-octenoat [German] [ACD/IUPAC Name]
(6E)-3-Hydroxy-2,4,6-triméthyl-5-oxo-6-octénoate 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]indol-5-yle [French] [ACD/IUPAC Name]
6-Octenoic acid, 3-hydroxy-2,4,6-trimethyl-5-oxo-, (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, (6E)- [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: 889.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.8±6.0 kJ/mol
Flash Point: 491.5±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 164.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.65
ACD/KOC (pH 5.5): 374.59
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.65
ACD/KOC (pH 7.4): 374.59
Polar Surface Area: 184 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 68.2±5.0 dyne/cm
Molar Volume: 446.2±5.0 cm3

Click to predict properties on the Chemicalize site


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