ChemSpider 2D Image | (5R,12S)-12-Benzyl-7-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylcarbonyl)-3,7,10,13,18,19,20-heptaazatricyclo[16.2.1.0~5,10~]henicosa-1(21),19-diene-4,11,14-trione | C30H35N7O4S

(5R,12S)-12-Benzyl-7-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylcarbonyl)-3,7,10,13,18,19,20-heptaazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

  • Molecular FormulaC30H35N7O4S
  • Average mass589.708 Da
  • Monoisotopic mass589.247131 Da
  • ChemSpider ID62730719

  • 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-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylcarbonyl)-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-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylcarbonyl)-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-(4,5,6,7-tétrahydro-2-benzothiophén-1-ylcarbonyl)-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-13-(phenylmethyl)-18-[(4,5,6,7-tetrahydrobenzo[c]thien-1-yl)carbonyl]-, (1 3S,19aR)- [ACD/Index Name]
(13S,19aR)-13-benzyl-18-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-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: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.741
Molar Refractivity: 160.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.33
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.01
ACD/KOC (pH 5.5): 125.70
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.01
ACD/KOC (pH 7.4): 125.70
Polar Surface Area: 158 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 66.5±7.0 dyne/cm
Molar Volume: 398.4±7.0 cm3

Click to predict properties on the Chemicalize site


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