ChemSpider 2D Image | (1R,4R,5Z,12R,13S,16Z)-26-(8-Hydroxy-9H-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 | C36H44N4O2

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

  • Molecular FormulaC36H44N4O2
  • Average mass564.760 Da
  • Monoisotopic mass564.346436 Da
  • ChemSpider ID4948221

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1R,4R,5Z,12R,13S,16Z)-26-(8-Hydroxy-9H-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,4R,5Z,12R,13S,16Z)-26-(8-Hydroxy-9H-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,4R,5Z,12R,13S,16Z)-26-(8-Hydroxy-9H-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, 4,4a,9,10,11,12,14a,15-octahydro-6-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-, (4aR,7S,7aR,13Z,14aR,18Z)- [ACD/Index Name]
1,13-Etheno-4,21a-methano-1H-azocino(1',2':1,5)pyrrolo(3,2-e)azacyclopentadecin-13(13aH)-ol, 2,3,5,6,7,8,11,12,15,16,17,18,20a,21-tetradecahydro-24-(8-hydroxy-9H-pyrido(3,4-b)indol-1-yl)-, (1R-(1R*,9Z,13S*,13aR*,20aR*,21aR*))-
154466-37-2 [RN]
8-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: 793.6±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: 1.717
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: 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: 76 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 72.3±5.0 dyne/cm
Molar Volume: 430.4±5.0 cm3

Click to predict properties on the Chemicalize site


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