ChemSpider 2D Image | 13-(3,4-Dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-18-[(2-ethyl-5-pyrimidinyl)carbonyl]-6,7,8-trimethoxy-1,3,13,18,21-pentaazatetracyclo[21.3.1.0~2,11~.0~4,9~]heptacosa-2(11),3,5,7,9-pentaen-20-one | C41H51N7O9S

13-(3,4-Dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-18-[(2-ethyl-5-pyrimidinyl)carbonyl]-6,7,8-trimethoxy-1,3,13,18,21-pentaazatetracyclo[21.3.1.02,11.04,9]heptacosa-2(11),3,5,7,9-pentaen-20-one

  • Molecular FormulaC41H51N7O9S
  • Average mass817.950 Da
  • Monoisotopic mass817.346924 Da
  • ChemSpider ID115274120

More details:

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

13-(3,4-Dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-18-[(2-ethyl-5-pyrimidinyl)carbonyl]-6,7,8-trimethoxy-1,3,13,18,21-pentaazatetracyclo[21.3.1.02,11.04,9]heptacosa-2(11),3,5,7,9-pentaen-20-on [German] [ACD/IUPAC Name]
13-(3,4-Dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-18-[(2-ethyl-5-pyrimidinyl)carbonyl]-6,7,8-trimethoxy-1,3,13,18,21-pentaazatetracyclo[21.3.1.02,11.04,9]heptacosa-2(11),3,5,7,9-pentaen-20-one [ACD/IUPAC Name]
13-(3,4-Dihydro-2H-1,5-benzodioxépin-7-ylsulfonyl)-18-[(2-éthyl-5-pyrimidinyl)carbonyl]-6,7,8-triméthoxy-1,3,13,18,21-pentaazatétracyclo[21.3.1.02,11.04,9]heptacosa-2(11),3,5,7,9-pentaén-20-one [French] [ACD/IUPAC Name]
8H-1,5-Methano[1,4,9,13]tetraazacyclooctadecino[12,11-b]quinolin-8-one, 15-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)sulfonyl]-10-[(2-ethyl-5-pyrimidinyl)carbonyl]-2,3,4,5,6,7,9,10,11,12,13,14,15,16-tet radecahydro-18,19,20-trimethoxy- [ACD/Index Name]

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: 1.659
Molar Refractivity: 215.9±0.4 cm3
#H bond acceptors: 16
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 112.89
ACD/KOC (pH 5.5): 835.86
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.69
ACD/KOC (pH 7.4): 1693.27
Polar Surface Area: 183 Å2
Polarizability: 85.6±0.5 10-24cm3
Surface Tension: 74.7±5.0 dyne/cm
Molar Volume: 585.1±5.0 cm3

Click to predict properties on the Chemicalize site


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