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Home> Hot Product Listed T   > T6882034
114869-83-9 structure

T6882034

Iupac Name:(2S,3S,4S,5R,6R)-6-[1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS No.:114869-83-9
Molecular Weight:582.606
Molecular Formula:C20H17N3O5 (isomer)
Names and Identifiers
Synonyms

3-methyl-3-[1-(4-methylcyclohexyl)piperidin-4-yl]-1-(naphthalen-1-yl)urea MCULE-5963225781 MOLPORT-009-359-808 Z1021119180 ZINC58392025

Inchi
InChI=1S/C30H34N2O10/c1-38-21-10-4-5-11-22(21)39-14-13-31-15-17(41-30-27(35)25(33)26(34)28(42-30)29(36)37)16-40-23-12-6-9-20-24(23)18-7-2-3-8-19(18)32-20/h2-12,17,25-28,30-35H,13-16H2,1H3,(H,36,37)/t17?,25-,26-,27+,28-,30+/m0/s1
InChkey
PUVQFGCELBOSRN-VKTJNCFWSA-N
Canonical Smiles
COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)OC5C(C(C(C(O5)C(=O)O)O)O)O
Properties
Melting Point
143-146°C
Refractive Index
1.69
Computational chemical data
  • Molecular Weight:582.606g/mol
  • Molecular Formula:C20H17N3O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.6
  • Exact Mass:582.221
  • Monoisotopic Mass:582.221
  • Complexity:853
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:172A^2
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB7PAAAAAAAAAAAAAAAAAAAAWAAAAA0YMEAAAAAAFgB/AAAHgAQCAAADBzxngcyzvLJlgCo AyTyTAKCiCAhIiAImaF+7JgfNvbEsZ+neCrn8Bnf6Af6/O9OgAAAAgAKQAAAAAAEABSAAAAAAAAA AA==
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