ChemSpider 2D Image | (1R,2R,4R,5Z,12R,13S,16Z)-25-(4,9-Dihydro-3H-beta-carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.1~2,22~.0~2,12~.0~4,11~]heptacosa-5,16,25-trien-13-ol | C36H46N4O

(1R,2R,4R,5Z,12R,13S,16Z)-25-(4,9-Dihydro-3H-β-carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

  • Molecular FormulaC36H46N4O
  • Average mass550.777 Da
  • Monoisotopic mass550.367188 Da
  • ChemSpider ID8635655

  • 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-(4,9-Dihydro-3H-β-carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol [German] [ACD/IUPAC Name]
(1R,2R,4R,5Z,12R,13S,16Z)-25-(4,9-Dihydro-3H-β-carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol [ACD/IUPAC Name]
(1R,2R,4R,5Z,12R,13S,16Z)-25-(4,9-Dihydro-3H-β-carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trién-13-ol [French] [ACD/IUPAC Name]
3H-7,2-[3]Octeno-1H-azocino[1',2':1,5]pyrrolo[2,3-i]isoquinolin-7(7aH)-ol, 5-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-4,4a,9,10,11,12,14a,15-octahydro-, (4aR,7S,7aR,13Z,14aR,15aR,18Z)- [ACD/Index Name]
(4aR,7S,7aR,13Z,14aR,15aR,18Z)-5-(4,9-dihydro-3H-β-carbolin-1-yl)-4,4a,9,10,11,12,14a,15-octahydro-3H-7,2-oct[3]enoazocino[1',2':1,5]pyrrolo[2,3-i]isoquinolin-7(1H,7aH)-ol
3,4-Dihydromanzamine A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL509321/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 732.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 396.6±32.9 °C
Index of Refraction: 1.705
Molar Refractivity: 164.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 20.09
ACD/KOC (pH 5.5): 23.08
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 9666.15
ACD/KOC (pH 7.4): 11103.59
Polar Surface Area: 55 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 422.1±7.0 cm3

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