ChemSpider 2D Image | (3S,5aS,10bS,11aS)-3-Isopropyl-2-methyl-1,4-dioxo-10b-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]methyl}-1,2,3,4,5a,10b,11,11a-octahydro-6H-pyrazino[1',2':1,5]pyrrolo[2,3-b]in
dole-6-carbaldehyde | C33H45N3O3

(3S,5aS,10bS,11aS)-3-Isopropyl-2-methyl-1,4-dioxo-10b-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]methyl}-1,2,3,4,5a,10b,11,11a-octahydro-6H-pyrazino[1',2':1,5]pyrrolo[2,3-b]in dole-6-carbaldehyde

  • Molecular FormulaC33H45N3O3
  • Average mass531.729 Da
  • Monoisotopic mass531.346069 Da
  • ChemSpider ID29416851
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3S,5aS,10bS,11aS)-3-Isopropyl-2-methyl-1,4-dioxo-10b-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylendecahydro-1-naphthalinyl]methyl}-1,2,3,4,5a,10b,11,11a-octahydro-6H-pyrazino[1',2':1,5]pyrrolo[2,3-b]ind ol-6-carbaldehyd [German] [ACD/IUPAC Name]
(3S,5aS,10bS,11aS)-3-Isopropyl-2-méthyl-1,4-dioxo-10b-{[(1S,4aS,8aS)-5,5,8a-triméthyl-2-méthylènedécahydro-1-naphtalényl]méthyl}-1,2,3,4,5a,10b,11,11a-octahydro-6H-pyrazino[1',2':1,5]pyrrolo[2,3-b]ind ole-6-carbaldéhyde [French] [ACD/IUPAC Name]
(3S,5aS,10bS,11aS)-3-Isopropyl-2-methyl-1,4-dioxo-10b-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]methyl}-1,2,3,4,5a,10b,11,11a-octahydro-6H-pyrazino[1',2':1,5]pyrrolo[2,3-b]in dole-6-carbaldehyde [ACD/IUPAC Name]
6H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-6-carboxaldehyde, 10b-[[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methyl]-1,2,3,4,5a,10b,11,11a-octahydro-2-methyl-3-(1-methylethyl) -1,4-dioxo-, (3S,5aS,10bS,11aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 680.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 272.5±23.9 °C
Index of Refraction: 1.606
Molar Refractivity: 153.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 36145.08
ACD/KOC (pH 5.5): 63713.80
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 36145.56
ACD/KOC (pH 7.4): 63714.64
Polar Surface Area: 61 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 444.4±5.0 cm3

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