22,31,45-Trichloro-7-demethyl-64-O-demethyl-19-deoxyristomycin A aglycone

More details:

• Systematic name

  (1S,2R,19R,22R,34S,37R,40R,52S)-22-Amino-5,15,43-trichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2~3,6~.2~14,17~.2~19,3 4~.1~8,12~.1~23,27~.1~29,33~.1~41,45~.0~10,37~.0~46,51~]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid

• SMILES

  N[C@@H]1C2C=C(OC3C=C(O)C=C(C=3)[C@@H]3NC(=O)[C@@H](CC4=CC(Cl)=C(C=C4)OC4C=C5C=C(OC6=CC=C(C=C6Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]5NC3=O)C3=CC(Cl)=C(O)C(=C3)C3C(=CC(O)=CC=3O)[C@H](NC6=O)C(O)=O)C=4O)NC1=O)C(O)=CC=2

• Std. InChi

  InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/t34-,43-,44+,45-,46-,47+,48+,49-/m1/s1

• Std. InChIKey

  KJTFTWQSEBLIPM-QLRHZSCISA-N

• Cite this record

  CSID:61713252, http://www.chemspider.com/Chemical-Structure.61713252.html (accessed 10:31, Jun 14, 2024)