ChemSpider 2D Image | (5R,11R,11aS)-5-(4-Hydroxy-3,5-dimethoxyphenyl)-11-[(4-hydroxy-3,5-dimethoxyphenyl)amino]-5,6,11,11a-tetrahydro-1H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one | C29H29N3O8

(5R,11R,11aS)-5-(4-Hydroxy-3,5-dimethoxyphenyl)-11-[(4-hydroxy-3,5-dimethoxyphenyl)amino]-5,6,11,11a-tetrahydro-1H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one

  • Molecular FormulaC29H29N3O8
  • Average mass547.556 Da
  • Monoisotopic mass547.195435 Da
  • ChemSpider ID8682202

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5R,11R,11aS)-5-(4-Hydroxy-3,5-dimethoxyphenyl)-11-[(4-hydroxy-3,5-dimethoxyphenyl)amino]-5,6,11,11a-tetrahydro-1H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-on [German] [ACD/IUPAC Name]
(5R,11R,11aS)-5-(4-Hydroxy-3,5-dimethoxyphenyl)-11-[(4-hydroxy-3,5-dimethoxyphenyl)amino]-5,6,11,11a-tetrahydro-1H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one [ACD/IUPAC Name]
(5R,11R,11aS)-5-(4-Hydroxy-3,5-diméthoxyphényl)-11-[(4-hydroxy-3,5-diméthoxyphényl)amino]-5,6,11,11a-tétrahydro-1H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one [French] [ACD/IUPAC Name]
1H,3H-Oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one, 5,6,11,11a-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-11-[(4-hydroxy-3,5-dimethoxyphenyl)amino]-, (5R,11R,11aS)- [ACD/Index Name]
(3aS,4R,10R)-10-(4-Hydroxy-3,5-dimethoxy-phenyl)-4-(4-hydroxy-3,5-dimethoxy-phenylamino)-3a,4,9,10-tetrahydro-3H-2-oxa-9,10a-diaza-cyclopenta[b]fluoren-1-one

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

Density: 1.5±0.1 g/cm3
Boiling Point: 863.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.7±3.0 kJ/mol
Flash Point: 475.9±34.3 °C
Index of Refraction: 1.722
Molar Refractivity: 144.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.92
ACD/KOC (pH 5.5): 203.59
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.20
ACD/KOC (pH 7.4): 208.35
Polar Surface Area: 135 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 81.2±5.0 dyne/cm
Molar Volume: 365.1±5.0 cm3

Click to predict properties on the Chemicalize site


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