ChemSpider 2D Image | (1R,2R,4S,12R,13S,16E)-25-(9H-beta-Carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.1~2,22~.0~2,12~.0~4,11~]heptacosa-16,25-dien-13-ol | C36H46N4O

(1R,2R,4S,12R,13S,16E)-25-(9H-β-Carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-13-ol

  • Molecular FormulaC36H46N4O
  • Average mass550.777 Da
  • Monoisotopic mass550.367188 Da
  • ChemSpider ID58131792

  • 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,4S,12R,13S,16E)-25-(9H-β-Carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-13-ol [German] [ACD/IUPAC Name]
(1R,2R,4S,12R,13S,16E)-25-(9H-β-Carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-13-ol [ACD/IUPAC Name]
(1R,2R,4S,12R,13S,16E)-25-(9H-β-Carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dién-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,9,10,11,12,13,14,14a,15-decahydro-5-(9H-pyrido[3,4-b]indol-1-yl)-, (4aR,7S,7aR,14aS,15aR,18E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 752.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 409.0±32.9 °C
Index of Refraction: 1.688
Molar Refractivity: 168.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 8.53
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 15.65
ACD/KOC (pH 5.5): 13.35
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 833.80
ACD/KOC (pH 7.4): 711.23
Polar Surface Area: 55 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 440.4±5.0 cm3

Click to predict properties on the Chemicalize site


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