ChemSpider 2D Image | (1R,2R,4R,5Z,12R,13S,16Z)-25-(9H-beta-Carbolin-1-yl)-13-hydroxy-22-aza-11-azoniapentacyclo[11.11.2.1~2,22~.0~2,12~.0~4,11~]heptacosa-5,16,25-triene | C36H45N4O

(1R,2R,4R,5Z,12R,13S,16Z)-25-(9H-β-Carbolin-1-yl)-13-hydroxy-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene

  • Molecular FormulaC36H45N4O
  • Average mass549.768 Da
  • Monoisotopic mass549.358765 Da
  • ChemSpider ID10471105

  • 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,2R,4R,5Z,12R,13S,16Z)-25-(9H-β-Carbolin-1-yl)-13-hydroxy-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien [German] [ACD/IUPAC Name]
(1R,2R,4R,5Z,12R,13S,16Z)-25-(9H-β-Carbolin-1-yl)-13-hydroxy-22-aza-11-azoniapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene [ACD/IUPAC Name]
(1R,2R,4R,5Z,12R,13S,16Z)-25-(9H-β-Carbolin-1-yl)-13-hydroxy-22-aza-11-azoniapentacyclo[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]isoquinolinium, 4,4a,7,7a,9,10,11,12,14a,15-decahydro-7-hydroxy-5-(9H-pyrido[3,4-b]indol-1-yl)-, (4aR,7S,7aR,13Z,14aR,15aR,18Z)- [ACD/Index Name]
manzamine A

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

Density:
Boiling Point: 756.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.7±3.0 kJ/mol
Flash Point: 411.4±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 8.24
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 20.83
ACD/KOC (pH 5.5): 20.59
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 4510.22
ACD/KOC (pH 7.4): 4457.93
Polar Surface Area: 57 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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