ChemSpider 2D Image | Benzyl (1R,3S)-2-acetyl-1-(adamantan-1-ylmethyl)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate | C40H44N2O3

Benzyl (1R,3S)-2-acetyl-1-(adamantan-1-ylmethyl)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylate

  • Molecular FormulaC40H44N2O3
  • Average mass600.789 Da
  • Monoisotopic mass600.335205 Da
  • ChemSpider ID8826588

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

(1R,3S)-2-Acétyl-1-(adamantan-1-ylméthyl)-9-benzyl-6-méthyl-2,3,4,9-tétrahydro-1H-β-carboline-3-carboxylate de benzyle [French] [ACD/IUPAC Name]
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2-acetyl-2,3,4,9-tetrahydro-6-methyl-9-(phenylmethyl)-1-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)-, phenylmethyl ester, (1R,3S)- [ACD/Index Name]
Benzyl (1R,3S)-2-acetyl-1-(adamantan-1-ylmethyl)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylate [ACD/IUPAC Name]
Benzyl-(1R,3S)-2-acetyl-1-(adamantan-1-ylmethyl)-9-benzyl-6-methyl-2,3,4,9-tetrahydro-1H-β-carbolin-3-carboxylat [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 177.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 9.59
ACD/LogD (pH 5.5): 8.77
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1413346.13
ACD/LogD (pH 7.4): 8.77
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1413346.13
Polar Surface Area: 52 Å2
Polarizability: 70.4±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 473.4±7.0 cm3

Click to predict properties on the Chemicalize site


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