ChemSpider 2D Image | 1,1'-[(1S,2S,12S,16Z,25S)-25-(9H-beta-Carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.1~2,22~.0~2,12~.0~4,11~]heptacosa-3,5,13(26),16-tetraene-3,5-diyl]diethanone | C40H46N4O2

1,1'-[(1S,2S,12S,16Z,25S)-25-(9H-β-Carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraene-3,5-diyl]diethanone

  • Molecular FormulaC40H46N4O2
  • Average mass614.819 Da
  • Monoisotopic mass614.362061 Da
  • ChemSpider ID23314459

  • 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

1,1'-[(1S,2S,12S,16Z,25S)-25-(9H-β-Carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-3,5-diyl]diethanon [German] [ACD/IUPAC Name]
1,1'-[(1S,2S,12S,16Z,25S)-25-(9H-β-Carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraene-3,5-diyl]diethanone [ACD/IUPAC Name]
1,1'-[(1S,2S,12S,16Z,25S)-25-(9H-β-Carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tétraène-3,5-diyl]diéthanone [French] [ACD/IUPAC Name]
1,1'-[(4aS,5S,7aS,15aS,18Z)-5-(9H-β-carbolin-1-yl)-4,4a,5,7a,9,10,11,12-octahydro-3H-7,2-oct[3]enoazocino[1',2':1,5]pyrrolo[2,3-i]isoquinoline-14,15(1H)-diyl]diethanone
Ethanone, 1,1'-[(4aS,5S,7aS,15aS,18Z)-4,4a,5,7a,9,10,11,12-octahydro-5-(9H-pyrido[3,4-b]indol-1-yl)-3H-7,2-[3]octeno-1H-azocino[1',2':1,5]pyrrolo[2,3-i]isoquinoline-14,15-diyl]bis- [ACD/Index Name]
1-[(1S,2S,5E,12S,16Z,25S)-5-acetyl-25-{9H-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-3-yl]ethan-1-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL401861/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 842.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 122.4±3.0 kJ/mol
Flash Point: 463.4±34.3 °C
Index of Refraction: 1.682
Molar Refractivity: 184.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 8.86
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 158.02
ACD/KOC (pH 5.5): 114.00
ACD/LogD (pH 7.4): 7.06
ACD/BCF (pH 7.4): 77574.16
ACD/KOC (pH 7.4): 55963.67
Polar Surface Area: 69 Å2
Polarizability: 73.1±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 486.6±5.0 cm3

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