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Home> Encyclopedia > Hot Product Listed 5   > 5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-a-methylene-, (5S,8S,8aS)-
1185024-05-8 structure

5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-a-methylene-, (5S,8S,8aS)-

Iupac Name:6-chloro-1,1-dioxo-3-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
CAS No.:1185024-05-8
Molecular Weight:392.884
Molecular Formula:C29H44O4 (isomer)
Names and Identifiers
Synonyms

5-Azuleneaceticacid, 1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-a-methylene-, [5S-(5a,8b,8aa)]- Aciphyllic acid

Inchi
InChI=1S/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20)/i1D,2D,3D,4D,5D
InChkey
BWSSMIJUDVUASQ-RALIUCGRSA-N
Canonical Smiles
C1=CC=C(C=C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl
Properties
Density
1.47
Flash Point
422.7°C
Computational chemical data
  • Molecular Weight:392.884g/mol
  • Molecular Formula:C29H44O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.9
  • Exact Mass:392.043
  • Monoisotopic Mass:392.043
  • Complexity:653
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:135A^2
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:5
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzOABkAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHAYQQAAADArBWCQxwYLAAAKA AiRCQHDCABAhBwAIiJwIZoiIICLBk5GEIAhgkALIyCcQgIAOAAYAAEIAAYAADAAAhAADAAAAAAAA AA==
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