ChemSpider 2D Image | (5R,12S)-12-Benzyl-7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,7,10,13,18,19,20-heptaazatricyclo[16.2.1.0~5,10~]henicosa-1(21),19-diene-4,11,14-trione | C32H39N7O4

(5R,12S)-12-Benzyl-7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,7,10,13,18,19,20-heptaazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

  • Molecular FormulaC32H39N7O4
  • Average mass585.697 Da
  • Monoisotopic mass585.306335 Da
  • ChemSpider ID62730005
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5R,12S)-12-Benzyl-7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,7,10,13,18,19,20-heptaazatricyclo[16.2.1.05,10]henicosa-1(21),19-dien-4,11,14-trion [German] [ACD/IUPAC Name]
(5R,12S)-12-Benzyl-7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,7,10,13,18,19,20-heptaazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione [ACD/IUPAC Name]
(5R,12S)-12-Benzyl-7-[(6-méthoxy-2,3-dihydro-1H-indén-5-yl)méthyl]-3,7,10,13,18,19,20-heptaazatricyclo[16.2.1.05,10]hénicosa-1(21),19-diène-4,11,14-trione [French] [ACD/IUPAC Name]
7,4-Metheno-8H-pyrazino[2,1-h][1,2,3,6,9,12]hexaazacyclohexadecine-1,11,14(16H)-trione, 18-[(2,3-dihydro-6-methoxy-1H-inden-5-yl)methyl]-2,3,9,10,12,13,17,18,19,19a-decahydro-13-(phenylmethyl)-, (13S, 19aR)- [ACD/Index Name]
(13S,19aR)-13-benzyl-18-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,3,9,10,12,13,17,18,19,19a-decahydro-8H-7,4-methenopyrazino[2,1-h][1,2,3,6,9,12]hexaazacyclohexadecine-1,11,14(16H)-trione

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 162.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.17
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 7.75
ACD/KOC (pH 7.4): 142.96
Polar Surface Area: 122 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 424.3±7.0 cm3

Click to predict properties on the Chemicalize site






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