ChemSpider 2D Image | (13R)-13-{[(4aR,5R,8S,8aR)-8-Isopropyl-5-methoxy-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]methyl}-1,2-dimethoxy-12-methyl-12,13-dihydro[1,3]benzodioxolo[5,6-c]phenanthridine | C37H45NO5

(13R)-13-{[(4aR,5R,8S,8aR)-8-Isopropyl-5-methoxy-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]methyl}-1,2-dimethoxy-12-methyl-12,13-dihydro[1,3]benzodioxolo[5,6-c]phenanthridine

  • Molecular FormulaC37H45NO5
  • Average mass583.757 Da
  • Monoisotopic mass583.329773 Da
  • ChemSpider ID23340709

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(13R)-13-{[(4aR,5R,8S,8aR)-8-Isopropyl-5-méthoxy-5-méthyl-3,4,4a,5,6,7,8,8a-octahydro-2-naphtalényl]méthyl}-1,2-diméthoxy-12-méthyl-12,13-dihydro[1,3]benzodioxolo[5,6-c]phénanthridine [French] [ACD/IUPAC Name]
(13R)-13-{[(4aR,5R,8S,8aR)-8-Isopropyl-5-methoxy-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]methyl}-1,2-dimethoxy-12-methyl-12,13-dihydro[1,3]benzodioxolo[5,6-c]phenanthridine [ACD/IUPAC Name]
(13R)-13-{[(4aR,5R,8S,8aR)-8-Isopropyl-5-methoxy-5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalinyl]methyl}-1,2-dimethoxy-12-methyl-12,13-dihydro[1,3]benzodioxolo[5,6-c]phenanthridin [German] [ACD/IUPAC Name]
[1,3]Benzodioxolo[5,6-c]phenanthridine, 12,13-dihydro-1,2-dimethoxy-12-methyl-13-[[(4aR,5R,8S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-5-methoxy-5-methyl-8-(1-methylethyl)-2-naphthalenyl]methyl]-, (13R)- [ACD/Index Name]
(13R)-1,2-dimethoxy-13-{[(4aR,5R,8S,8aR)-5-methoxy-5-methyl-8-(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl}-12-methyl-12,13-dihydro[1,3]benzodioxolo[5,6-c]phenanthridine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL447083/
zanthocadinanine B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 689.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 172.6±28.7 °C
Index of Refraction: 1.630
Molar Refractivity: 170.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 9.51
ACD/LogD (pH 5.5): 8.82
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1493319.88
ACD/LogD (pH 7.4): 8.82
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1494107.13
Polar Surface Area: 49 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 478.7±5.0 cm3

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