Siomycin a hemiadipate-ii sodium heptahydrate

Structural Information

Molecular Formula

C₇₇H₈₉N₁₉O₂₁S₅

SMILES

C/C=C/1\C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC4C(OC(=O)C5=NC6=C(C=CC(C6O)NC(C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(C(=O)NC7(CCC(=NC7C8=CSC4=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C2=NC(=CS2)C(=O)NC(C(=O)N1)C(C)O)C)C(C)C)C(=C5)C(C)OC(=O)CCCCC(=O)O)C)C(C)(C(C)O)O

InChI

InChI=1S/C77H89N19O21S5/c1-14-41-70-89-48(26-118-70)67(111)95-58(76(13,115)38(12)98)73-91-47(27-121-73)65(109)94-54-37(11)117-74(114)44-23-40(36(10)116-51(101)18-16-15-17-50(99)100)39-19-20-42(56(102)55(39)85-44)84-52(29(2)3)68(112)83-33(7)62(106)80-31(5)61(105)81-34(8)63(107)96-77(75-92-49(28-122-75)66(110)93-53(35(9)97)69(113)87-41)22-21-43(86-57(77)45-24-120-72(54)88-45)71-90-46(25-119-71)64(108)82-32(6)60(104)79-30(4)59(78)103/h14,19-20,23-25,27-29,34-38,42,48,52-54,56-58,84,97-98,102,115H,4-7,15-18,21-22,26H2,1-3,8-13H3,(H2,78,103)(H,79,104)(H,80,106)(H,81,105)(H,82,108)(H,83,112)(H,87,113)(H,93,110)(H,94,109)(H,95,111)(H,96,107)(H,99,100)/b41-14+

InChIKey

DZHPNBVNDWMWHY-GKNFWFERSA-N

Compound name

6-[1-[(11E)-51-[4-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]carbamoyl]-1,3-thiazol-2-yl]-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8-(1-hydroxyethyl)-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-propan-2-yl-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-31-yl]ethoxy]-6-oxohexanoic acid

Related CIDs

• CID 23694254