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Search term: JYRFNDFAUPAJPF (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Methyl [(1S)-16-benzyl-13-cyano-3-methyl-3,16-diazatetracyclo[10.3.1.0~2,10~.0~4,9~]hexadeca-2(10),4,6,8-tetraen-14-yl]acetate | C26H27N3O2

Methyl [(1S)-16-benzyl-13-cyano-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]acetate

  • Molecular FormulaC26H27N3O2
  • Average mass413.512 Da
  • Monoisotopic mass413.210327 Da
  • ChemSpider ID30651233

  • defined stereocentres - 1 of 4 defined stereocentres

More details:

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

[(1S)-16-Benzyl-13-cyano-3-méthyl-3,16-diazatétracyclo[10.3.1.02,10.04,9]hexadéca-2(10),4,6,8-tétraén-14-yl]acétate de méthyle [French] [ACD/IUPAC Name]
6,10-Imino-5H-cyclooct[b]indole-8-acetic acid, 9-cyano-6,7,8,9,10,11-hexahydro-5-methyl-12-(phenylmethyl)-, methyl ester, (6S)- [ACD/Index Name]
Methyl [(1S)-16-benzyl-13-cyano-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]acetate [ACD/IUPAC Name]
Methyl-[(1S)-16-benzyl-13-cyan-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]acetat [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: 596.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.2±30.1 °C
Index of Refraction: 1.660
Molar Refractivity: 121.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 852.89
ACD/KOC (pH 5.5): 3441.33
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1930.03
ACD/KOC (pH 7.4): 7787.49
Polar Surface Area: 58 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 328.7±7.0 cm3

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