ChemSpider 2D Image | Manzamine J | C36H46N4O

Manzamine J

  • Molecular FormulaC36H46N4O
  • Average mass550.777 Da
  • Monoisotopic mass550.367188 Da
  • ChemSpider ID4440569

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2R,12R,13S,16Z)-25-(9H-β-Carbolin-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol [ACD/IUPAC Name]
(1R,2R,12R,13S,16Z)-25-(9H-β-Carbolin-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol [German] [ACD/IUPAC Name]
(1R,2R,12R,13S,16Z)-25-(9H-β-Carbolin-1-yl)-11,22-diazatétracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trién-13-ol [French] [ACD/IUPAC Name]
10H-16,11-[3]Octenoazacycloundecino[2,3-i]isoquinolin-16(12H)-ol, 1,2,3,4,5,8,9,13,13a,16a-decahydro-14-(9H-pyrido[3,4-b]indol-1-yl)-, (9aR,13aR,16S,16aR,19Z)- [ACD/Index Name]
Manzamine J
(6Z,9aR,13aR,16S,16aR,19Z)-14-(9H-β-carbolin-1-yl)-1,2,3,4,5,8,9,13,13a,16a-decahydro-16,11-oct[3]enoazacycloundecino[2,3-i]isoquinolin-16(10H,12H)-ol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 758.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 412.8±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 169.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 9.23
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 4.66
ACD/KOC (pH 5.5): 3.91
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 529.98
ACD/KOC (pH 7.4): 444.74
Polar Surface Area: 64 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 453.1±5.0 cm3

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