ChemSpider 2D Image | (1R,2S,4S,5Z,11S,12R,13R,16Z)-13-Hydroxy-26-(8-hydroxy-9H-beta-carbolin-1-yl)-11,22-diazoniapentacyclo[11.11.2.1~2,22~.0~2,12~.0~4,11~]heptacosa-5,16,25-triene | C36H46N4O2

(1R,2S,4S,5Z,11S,12R,13R,16Z)-13-Hydroxy-26-(8-hydroxy-9H-β-carbolin-1-yl)-11,22-diazoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene

  • Molecular FormulaC36H46N4O2
  • Average mass566.775 Da
  • Monoisotopic mass566.360962 Da
  • ChemSpider ID25021829

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2S,4S,5Z,11S,12R,13R,16Z)-13-Hydroxy-26-(8-hydroxy-9H-β-carbolin-1-yl)-11,22-diazoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien [German] [ACD/IUPAC Name]
(1R,2S,4S,5Z,11S,12R,13R,16Z)-13-Hydroxy-26-(8-hydroxy-9H-β-carbolin-1-yl)-11,22-diazoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene [ACD/IUPAC Name]
(1R,2S,4S,5Z,11S,12R,13R,16Z)-13-Hydroxy-26-(8-hydroxy-9H-β-carbolin-1-yl)-11,22-diazoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triène [French] [ACD/IUPAC Name]
3H-7,2-[3]Octeno-1H-azocino[1',2':1,5]pyrrolo[2,3-i]isoquinolin-7(7aH)-ol, 4,4a,9,10,11,12,14a,15-octahydro-6-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-, conjugate diacid, (4aR,7R,7aR,8S,13Z,14aS,15aS,18 Z)- [ACD/Index Name]

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

Density:
Boiling Point: 793.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.1±3.0 kJ/mol
Flash Point: 433.8±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 5.78
ACD/KOC (pH 5.5): 8.34
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 1766.79
ACD/KOC (pH 7.4): 2550.45
Polar Surface Area: 78 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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