ChemSpider 2D Image | (3alpha,5beta,7beta,8xi)-24-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3,7-dihydroxycholan-24-one | C35H53NO5

(3α,5β,7β,8ξ)-24-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3,7-dihydroxycholan-24-one

  • Molecular FormulaC35H53NO5
  • Average mass567.799 Da
  • Monoisotopic mass567.392395 Da
  • ChemSpider ID29767580

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3α,5β,7β,8ξ)-24-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)-3,7-dihydroxycholan-24-on [German] [ACD/IUPAC Name]
(3α,5β,7β,8ξ)-24-(6,7-Diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)-3,7-dihydroxycholan-24-one [French] [ACD/IUPAC Name]
(3α,5β,7β,8ξ)-24-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-3,7-dihydroxycholan-24-one [ACD/IUPAC Name]
Cholan-24-one, 24-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-3,7-dihydroxy-, (3α,5β,7β,8ξ)- [ACD/Index Name]
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
4-(3,7-Dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pentan-1-one

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 708.8±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: 382.4±32.9 °C
    Index of Refraction: 1.561
    Molar Refractivity: 161.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: 6.30
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8392.31
    ACD/KOC (pH 5.5): 22402.92
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8392.32
    ACD/KOC (pH 7.4): 22402.94
    Polar Surface Area: 79 Å2
    Polarizability: 64.0±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 498.3±3.0 cm3

    Click to predict properties on the Chemicalize site


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