ChemSpider 2D Image | Methyl 5-{1-[(1R,2R,4R,5Z,12R,13S,16E)-13-hydroxy-7-oxo-11,22-diazapentacyclo[11.11.2.1~2,22~.0~2,12~.0~4,11~]heptacosa-5,16,25-trien-25-yl]-9H-beta-carbolin-9-yl}pentanoate | C42H52N4O4

Methyl 5-{1-[(1R,2R,4R,5Z,12R,13S,16E)-13-hydroxy-7-oxo-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-β-carbolin-9-yl}pentanoate

  • Molecular FormulaC42H52N4O4
  • Average mass676.887 Da
  • Monoisotopic mass676.398865 Da
  • ChemSpider ID58134885

  • 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

5-{1-[(1R,2R,4R,5Z,12R,13S,16E)-13-Hydroxy-7-oxo-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trién-25-yl]-9H-β-carbolin-9-yl}pentanoate de méthyle [French] [ACD/IUPAC Name]
9H-Pyrido[3,4-b]indole-9-pentanoic acid, 1-[(4aR,7S,7aR,13Z,14aR,15aR,18E)-4,4a,7,7a,9,10,11,12,14a,15-decahydro-7-hydroxy-12-oxo-3H-7,2-[3]octeno-1H-azocino[1',2':1,5]pyrrolo[2,3-i]isoquinolin-5-yl]- , methyl ester [ACD/Index Name]
Methyl 5-{1-[(1R,2R,4R,5Z,12R,13S,16E)-13-hydroxy-7-oxo-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-β-carbolin-9-yl}pentanoate [ACD/IUPAC Name]
Methyl-5-{1-[(1R,2R,4R,5Z,12R,13S,16E)-13-hydroxy-7-oxo-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-β-carbolin-9-yl}pentanoat [German] [ACD/IUPAC 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: 805.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.9±3.0 kJ/mol
Flash Point: 441.2±34.3 °C
Index of Refraction: 1.668
Molar Refractivity: 195.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 5.80
ACD/KOC (pH 5.5): 8.85
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 711.85
ACD/KOC (pH 7.4): 1086.54
Polar Surface Area: 88 Å2
Polarizability: 77.5±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 524.2±7.0 cm3

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