Mylotarg

Structural Information

Molecular Formula

C₇₃H₉₇IN₆O₂₅S₃

SMILES

CCN(C(=O)C)[C@@]1(CO[C@H](C[C@@H]1OC)O[C@@H]2[C@@H]([C@@H]([C@H](O[C@H]2O[C@H]3C#CC=CC#C[C@@]4(CC(=O)C(=C3C4=CCSSC(C)(C)CC(=O)NN=C(C)C5=CC=C(C=C5)OCCCC(=O)N)NC(=O)OC)O)C)NO[C@H]6C[C@@H]([C@@H]([C@H](O6)C)SC(=O)C7=C(C(=C(C(=C7OC)O)OC8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)OC)O)I)C)O)O)C

InChI

InChI=1S/C73H97IN6O25S3/c1-15-80(41(7)81)72(10)35-98-51(32-48(72)93-11)103-65-59(87)56(79-105-52-31-45(82)66(40(6)99-52)107-67(90)53-36(2)55(74)63(60(88)62(53)94-12)104-68-61(89)64(95-13)58(86)39(5)101-68)38(4)100-69(65)102-47-21-18-16-17-19-28-73(92)33-46(83)57(76-70(91)96-14)54(47)44(73)27-30-106-108-71(8,9)34-50(85)78-77-37(3)42-23-25-43(26-24-42)97-29-20-22-49(75)84/h16-17,23-27,38-40,45,47-48,51-52,56,58-59,61,64-66,68-69,79,82,86-89,92H,15,20,22,29-35H2,1-14H3,(H2,75,84)(H,76,91)(H,78,85)/t38-,39+,40-,45+,47+,48+,51+,52+,56-,58+,59-,61-,64-,65-,66-,68?,69+,72-,73+/m1/s1

InChIKey

IUPYOZANCCCTSM-HATVIOBMSA-N

Compound name

S-[(2R,3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-5-[(2S,4S,5R)-5-[acetyl(ethyl)amino]-4-methoxy-5-methyloxan-2-yl]oxy-6-[[(2S,9R)-13-[2-[[4-[2-[1-[4-(4-amino-4-oxobutoxy)phenyl]ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-hydroxy-5-iodo-2-methoxy-6-methylbenzenecarbothioate

Related CIDs

• CID 168322462