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Home> Hot Product Listed T   > T6946576
88747-56-2 structure

T6946576

CAS No.:88747-56-2
Molecular Weight:785.87854
Molecular Formula:C25H24N2O4S (isomer)
Names and Identifiers
Synonyms

MCULE-6142557862 MOLPORT-009-142-729 n-({imidazo[1,2-a]pyridin-2-yl}methyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]propanamide Z164845700

Inchi
InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1
Canonical Smiles
CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C
Isomers Smiles
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]
([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=
CC(=CC6=N5)C)O)/C
Computational chemical data
  • Molecular Weight:785.87854g/mol
  • Molecular Formula:C25H24N2O4S
  • Exact Mass:785.352359
  • Monoisotopic Mass:785.352359
  • Complexity:1590
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:198
  • Heavy Atom Count:57
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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