ChemSpider 2D Image | (5R,12S)-12-Benzyl-7-(4-isopropoxybenzoyl)-3,7,10,13,18,19,20-heptaazatricyclo[16.2.1.0~5,10~]henicosa-1(21),19-diene-4,11,14-trione | C31H37N7O5

(5R,12S)-12-Benzyl-7-(4-isopropoxybenzoyl)-3,7,10,13,18,19,20-heptaazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

  • Molecular FormulaC31H37N7O5
  • Average mass587.669 Da
  • Monoisotopic mass587.285645 Da
  • ChemSpider ID62720573

  • 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-(4-isopropoxybenzoyl)-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-(4-isopropoxybenzoyl)-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-(4-isopropoxybenzoyl)-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, 2,3,9,10,12,13,17,18,19,19a-decahydro-18-[4-(1-methylethoxy)benzoyl]-13-(phenylmethyl)-, (13S,19aR)- [ACD/Index Name]
(13S,19aR)-13-benzyl-18-(4-isopropoxybenzoyl)-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, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.667
Molar Refractivity: 161.2±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.26
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.89
ACD/KOC (pH 5.5): 74.47
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.89
ACD/KOC (pH 7.4): 74.47
Polar Surface Area: 139 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 433.1±7.0 cm3

Click to predict properties on the Chemicalize site


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