ChemSpider 2D Image | 2-Methyl-2-propanyl (1R,1'R,3S,3'S)-1'-[(benzyloxy)methyl]-8,8'-dihydroxy-5,5',7,7'-tetramethoxy-2,6,6'-trimethyl-1,1',2,2',3,3',4,4'-octahydro-1,3'-biisoquinoline-3-carboxylate | C38H50N2O9

2-Methyl-2-propanyl (1R,1'R,3S,3'S)-1'-[(benzyloxy)methyl]-8,8'-dihydroxy-5,5',7,7'-tetramethoxy-2,6,6'-trimethyl-1,1',2,2',3,3',4,4'-octahydro-1,3'-biisoquinoline-3-carboxylate

  • Molecular FormulaC38H50N2O9
  • Average mass678.812 Da
  • Monoisotopic mass678.351624 Da
  • ChemSpider ID77408122

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,1'R,3S,3'S)-1'-[(Benzyloxy)méthyl]-8,8'-dihydroxy-5,5',7,7'-tétraméthoxy-2,6,6'-triméthyl-1,1',2,2',3,3',4,4'-octahydro-1,3'-biisoquinoléine-3-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
[1,3'-Biisoquinoline]-3-carboxylic acid, 1,1',2,2',3,3',4,4'-octahydro-8,8'-dihydroxy-5,5',7,7'-tetramethoxy-2,6,6'-trimethyl-1'-[(phenylmethoxy)methyl]-, 1,1-dimethylethyl ester, (1R,1'R,3S,3'S)- [ACD/Index Name]
2-Methyl-2-propanyl (1R,1'R,3S,3'S)-1'-[(benzyloxy)methyl]-8,8'-dihydroxy-5,5',7,7'-tetramethoxy-2,6,6'-trimethyl-1,1',2,2',3,3',4,4'-octahydro-1,3'-biisoquinoline-3-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1R,1'R,3S,3'S)-1'-[(benzyloxy)methyl]-8,8'-dihydroxy-5,5',7,7'-tetramethoxy-2,6,6'-trimethyl-1,1',2,2',3,3',4,4'-octahydro-1,3'-biisochinolin-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 718.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 388.5±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 187.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 29.70
ACD/KOC (pH 5.5): 126.54
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 968.77
ACD/KOC (pH 7.4): 4127.15
Polar Surface Area: 128 Å2
Polarizability: 74.1±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 570.5±3.0 cm3

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