ChemSpider 2D Image | (1R,2S,8S,11R,16R)-18-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-isopropyl-11-methyl-7,14,18-triazatricyclo[14.3.1.0~2,14~]icosane-6,13-dione | C29H43N3O6S

(1R,2S,8S,11R,16R)-18-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-isopropyl-11-methyl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

  • Molecular FormulaC29H43N3O6S
  • Average mass561.733 Da
  • Monoisotopic mass561.287231 Da
  • ChemSpider ID97099935

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2S,8S,11R,16R)-18-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-isopropyl-11-methyl-7,14,18-triazatricyclo[14.3.1.02,14]icosan-6,13-dion [German] [ACD/IUPAC Name]
(1R,2S,8S,11R,16R)-18-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-isopropyl-11-methyl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione [ACD/IUPAC Name]
(1R,2S,8S,11R,16R)-18-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-isopropyl-11-méthyl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione [French] [ACD/IUPAC Name]
1,5-Methano[1,5]diazocino[1,2-a][1,7]diazacyclotridecine-8,15-dione, 3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]hexadecahydro-10-methyl-13-(1-methylethyl)-, (1R,5R,10R,13S,18aS)- [ACD/Index 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 148.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 906.11
ACD/KOC (pH 5.5): 4553.55
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 906.11
ACD/KOC (pH 7.4): 4553.56
Polar Surface Area: 114 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 437.1±5.0 cm3

Click to predict properties on the Chemicalize site


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