Talisomycin b

Structural Information

Molecular Formula

C₆₂H₉₈N₂₀O₂₆S₂

SMILES

C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCNCCCCN)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)C[C@@H]([C@@H](C)NC(=O)[C@H]([C@H](C4=CN=CN4)O[C@H]5[C@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)N)O)NC(=O)C7=C(C(=NC(=N7)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)N)C)O)O)O)N

InChI

InChI=1S/C62H98N20O26S2/c1-21-36(79-51(81-49(21)67)26(12-33(65)87)73-14-25(64)50(68)96)53(98)80-38(46(27-15-71-20-74-27)105-61-48(42(92)39(89)31(16-83)104-61)106-60-44(94)47(107-62(69)101)40(90)32(17-84)103-60)55(100)75-22(2)30(86)13-34(88)78-37(23(3)85)54(99)82-56(108-59-43(93)41(91)35(66)24(4)102-59)45(95)58-77-29(19-110-58)57-76-28(18-109-57)52(97)72-11-7-10-70-9-6-5-8-63/h15,18-20,22-26,30-32,35,37-48,56,59-61,70,73,83-86,89-95H,5-14,16-17,63-64,66H2,1-4H3,(H2,65,87)(H2,68,96)(H2,69,101)(H,71,74)(H,72,97)(H,75,100)(H,78,88)(H,80,98)(H,82,99)(H2,67,79,81)/t22-,23-,24+,25+,26+,30+,31+,32-,35-,37+,38+,39-,40-,41-,42+,43-,44+,45?,46+,47+,48+,56?,59+,60-,61+/m1/s1

InChIKey

JBMBADLYKKSXRS-FUATYRKLSA-N

Compound name

[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2R,3S)-5-[[(2S,3R)-1-[[2-[4-[4-[3-(4-aminobutylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-1-[(2S,3R,4R,5S,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

Related CIDs

• CID 102059865