ChemSpider 2D Image | (2R,4bS,6aS,12bS,12cR)-4b-Hydroxy-2-(2-hydroxy-2-propanyl)-12b,12c-dimethyl-9-(2-methyl-3-buten-2-yl)-5,6,6a,7,12,12b,12c,13-octahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one | C32H39NO4

(2R,4bS,6aS,12bS,12cR)-4b-Hydroxy-2-(2-hydroxy-2-propanyl)-12b,12c-dimethyl-9-(2-methyl-3-buten-2-yl)-5,6,6a,7,12,12b,12c,13-octahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one

  • Molecular FormulaC32H39NO4
  • Average mass501.656 Da
  • Monoisotopic mass501.287903 Da
  • ChemSpider ID34981555

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,4bS,6aS,12bS,12cR)-4b-Hydroxy-2-(2-hydroxy-2-propanyl)-12b,12c-dimethyl-9-(2-methyl-3-buten-2-yl)-5,6,6a,7,12,12b,12c,13-octahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-3(4bH)-on [German] [ACD/IUPAC Name]
(2R,4bS,6aS,12bS,12cR)-4b-Hydroxy-2-(2-hydroxy-2-propanyl)-12b,12c-dimethyl-9-(2-methyl-3-buten-2-yl)-5,6,6a,7,12,12b,12c,13-octahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one [ACD/IUPAC Name]
(2R,4bS,6aS,12bS,12cR)-4b-Hydroxy-2-(2-hydroxy-2-propanyl)-12b,12c-diméthyl-9-(2-méthyl-3-butén-2-yl)-5,6,6a,7,12,12b,12c,13-octahydro-2H-chroméno[5',6':6,7]indéno[1,2-b]indol-3(4bH)-one [French] [ACD/IUPAC Name]
2H-1-Benzopyrano[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one, 9-(1,1-dimethyl-2-propen-1-yl)-5,6,6a,7,12,12b,12c,13-octahydro-4b-hydroxy-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-, (2R,4bS,6aS,12bS,12c R)- [ACD/Index Name]
(2R,4bS,6aS,12bS,12cR)-9-isopentenyl paxilline D
(2R,4bS,6aS,12bS,12cR)-9-isopentenylpaxilline

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

Density: 1.3±0.1 g/cm3
Boiling Point: 701.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.8±3.0 kJ/mol
Flash Point: 378.1±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 145.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3980.80
ACD/KOC (pH 5.5): 13135.68
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3980.81
ACD/KOC (pH 7.4): 13135.68
Polar Surface Area: 83 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 400.0±5.0 cm3

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