Found 1 result

Search term: 78439158 (Found by CSID)
ChemSpider 2D Image | (5aS,6S,12S,14aS)-6-(2-Butoxyethoxy)-5a-hydroxy-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 | C28H39N3O7

(5aS,6S,12S,14aS)-6-(2-Butoxyethoxy)-5a-hydroxy-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 FormulaC28H39N3O7
  • Average mass529.625 Da
  • Monoisotopic mass529.278809 Da
  • ChemSpider ID78439158

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5aS,6S,12S,14aS)-6-(2-Butoxyethoxy)-5a-hydroxy-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]
(5aS,6S,12S,14aS)-6-(2-Butoxyethoxy)-5a-hydroxy-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]
(5aS,6S,12S,14aS)-6-(2-Butoxyéthoxy)-5a-hydroxy-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, 6-(2-butoxyethoxy)-1,2,3,5a,6,11,12,14a-octahydro-5a-hydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-, (5aS,6S,12S,14aS) - [ACD/Index Name]
12β-hydroxy-13α-butoxyethoxyverruculogen TR-2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 775.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.3±3.0 kJ/mol
Flash Point: 422.6±32.9 °C
Index of Refraction: 1.636
Molar Refractivity: 140.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.30
ACD/KOC (pH 5.5): 351.51
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.29
ACD/KOC (pH 7.4): 351.36
Polar Surface Area: 125 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 393.4±5.0 cm3

Click to predict properties on the Chemicalize site


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