ChemSpider 2D Image | (1R,2R,4R,5Z,7R,12R,13S,16Z)-25-(9H-beta-Carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.1~2,22~.0~2,12~.0~4,11~]heptacosa-5,16,25-triene-7,13-diol | C36H44N4O2

(1R,2R,4R,5Z,7R,12R,13S,16Z)-25-(9H-β-Carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-7,13-diol

  • Molecular FormulaC36H44N4O2
  • Average mass564.760 Da
  • Monoisotopic mass564.346436 Da
  • ChemSpider ID62277949

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2R,4R,5Z,7R,12R,13S,16Z)-25-(9H-β-Carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-7,13-diol [German] [ACD/IUPAC Name]
(1R,2R,4R,5Z,7R,12R,13S,16Z)-25-(9H-β-Carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-7,13-diol [ACD/IUPAC Name]
(1R,2R,4R,5Z,7R,12R,13S,16Z)-25-(9H-β-Carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triène-7,13-diol [French] [ACD/IUPAC Name]
3H-7,2-[3]Octeno-1H-azocino[1',2':1,5]pyrrolo[2,3-i]isoquinoline-7,12(7aH)-diol, 4,4a,9,10,11,12,14a,15-octahydro-5-(9H-pyrido[3,4-b]indol-1-yl)-, (4aR,7S,7aR,12R,13Z,14aR,15aR,18Z)- [ACD/Index Name]
31-hydroxymanzamine A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 793.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.0±3.0 kJ/mol
Flash Point: 433.4±32.9 °C
Index of Refraction: 1.714
Molar Refractivity: 169.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 2.27
ACD/KOC (pH 5.5): 4.41
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 483.71
ACD/KOC (pH 7.4): 941.57
Polar Surface Area: 76 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 71.5±5.0 dyne/cm
Molar Volume: 431.5±5.0 cm3

Click to predict properties on the Chemicalize site


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