ChemSpider 2D Image | (5aR,6R,12S,14aS)-5a,6-Dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione | C22H27N3O6

(5aR,6R,12S,14aS)-5a,6-Dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione

  • Molecular FormulaC22H27N3O6
  • Average mass429.466 Da
  • Monoisotopic mass429.189972 Da
  • ChemSpider ID62575295

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5aR,6R,12S,14aS)-5a,6-Dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indol-5,14-dion [German] [ACD/IUPAC Name]
(5aR,6R,12S,14aS)-5a,6-Dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione [ACD/IUPAC Name]
(5aR,6R,12S,14aS)-5a,6-Dihydroxy-12-(2-hydroxy-2-méthylpropyl)-9-méthoxy-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione [French] [ACD/IUPAC Name]
5H,14H-Pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione, 1,2,3,5a,6,11,12,14a-octahydro-5a,6-dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-, (5aR,6R,12S,14aS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 756.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.6±3.0 kJ/mol
Flash Point: 411.1±32.9 °C
Index of Refraction: 1.718
Molar Refractivity: 111.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.48
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 37.54
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.52
Polar Surface Area: 126 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 86.2±5.0 dyne/cm
Molar Volume: 282.1±5.0 cm3

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