• 
  [Synonyms]
  Enniatin B
  3-N-Methylvaline Enniatin
  MLS000876784
  MEGxm0_000284
  ACon0_000434
  ACon1_001415
  AIDS051939
  AIDS-051939
  SMR000440570
  C15740
  
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	639.82038 [g/mol]
  Molecular Formula	C33H57N3O9
  XLogP	4.1
  H-Bond Donor	0
  H-Bond Acceptor	9
  Rotatable Bond Count	6
  Exact Mass	639.40948
  MonoIsotopic Mass	639.40948
  Topological Polar Surface Area	140
  Heavy Atom Count	45
  Formal Charge	0
  Complexity	952
  Isotope Atom Count	0
  Defined Atom StereoCenter Count	6
  Undefined Atom StereoCenter Count	0
  Defined Bond StereoCenter Count	0
  Undefined Bond StereoCenter Count	0
  Covalently-Bonded Unit Count	1

  
  [ Descriptors Computed from Structure]
  IUPAC Name: (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,
  18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,
  11,14,17-hexone
  Canonical SMILES: CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)
  C(C)C)C(C)C)C)C(C)C
  Isomeric SMILES: CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@
  @H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
  InChI: InChI=1/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)
  33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34
  (22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1