ChemSpider 2D Image | (2S,3R,12bS)-11-[(2R)-1-Methyl-2-pyrrolidinyl]-2-{[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]methyl}-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol | C35H43N5O

(2S,3R,12bS)-11-[(2R)-1-Methyl-2-pyrrolidinyl]-2-{[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-yl]methyl}-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol

  • Molecular FormulaC35H43N5O
  • Average mass549.749 Da
  • Monoisotopic mass549.346741 Da
  • ChemSpider ID5144692
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2S,3R,12bS)-11-[(2R)-1-Methyl-2-pyrrolidinyl]-2-{[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-yl]methyl}-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]chinolizin-10-ol [German] [ACD/IUPAC Name]
(2S,3R,12bS)-11-[(2R)-1-Methyl-2-pyrrolidinyl]-2-{[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-yl]methyl}-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol [ACD/IUPAC Name]
(2S,3R,12bS)-11-[(2R)-1-Méthyl-2-pyrrolidinyl]-2-{[(1S)-2-méthyl-2,3,4,9-tétrahydro-1H-β-carbolin-1-yl]méthyl}-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol [French] [ACD/IUPAC Name]
Indolo[2,3-a]quinolizin-10-ol, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-11-[(2R)-1-methyl-2-pyrrolidinyl]-2-[[(1S)-2,3,4,9-tetrahydro-2-methyl-1H-pyrido[3,4-b]indol-1-yl]methyl]-, (2S,3R,12bS)- [ACD/Index Name]
C35H43N5O

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

NCI60_037024 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 699.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 377.0±31.5 °C
Index of Refraction: 1.723
Molar Refractivity: 167.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.86
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 70.3±5.0 dyne/cm
Molar Volume: 421.7±5.0 cm3

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