175735-93-0

Structural Information

Molecular Formula

C₆₇H₁₀₃N₂₃O₂₂S₄

SMILES

CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N2)NC(=O)CN)C(=O)N[C@H](C(=O)N1)CC4=CNC=N4)C(C)C)CC(=O)N)CO)C(=O)N)CC(C)C)CC(=O)N)CO)CC5=CNC=N5)CCC(=O)O

InChI

InChI=1S/C67H103N23O22S4/c1-29(2)12-35-55(100)77-34(9-10-51(96)97)54(99)80-38(15-33-20-73-28-75-33)58(103)84-41(21-91)60(105)82-39(16-48(69)93)59(104)79-36(13-30(3)4)56(101)86-43(53(71)98)23-113-115-25-45-64(109)85-42(22-92)61(106)83-40(17-49(70)94)67(112)90-11-7-8-47(90)65(110)89-52(31(5)6)66(111)88-46(26-116-114-24-44(62(107)87-45)76-50(95)18-68)63(108)81-37(57(102)78-35)14-32-19-72-27-74-32/h19-20,27-31,34-47,52,91-92H,7-18,21-26,68H2,1-6H3,(H2,69,93)(H2,70,94)(H2,71,98)(H,72,74)(H,73,75)(H,76,95)(H,77,100)(H,78,102)(H,79,104)(H,80,99)(H,81,108)(H,82,105)(H,83,106)(H,84,103)(H,85,109)(H,86,101)(H,87,107)(H,88,111)(H,89,110)(H,96,97)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,52-/m0/s1

InChIKey

DUQYFGMBLOPGBY-XCQLYXDWSA-N

Compound name

3-[(1R,6R,9S,12S,15S,18S,21S,24S,27S,30R,33S,36S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-12,42-bis(2-amino-2-oxoethyl)-6-carbamoyl-15,45-bis(hydroxymethyl)-18,27-bis(1H-imidazol-4-ylmethyl)-9,24-bis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,41,44,47,49-tetradecaoxo-33-propan-2-yl-3,4,52,53-tetrathia-7,10,13,16,19,22,25,28,31,34,40,43,46,48-tetradecazatricyclo[28.17.7.036,40]tetrapentacontan-21-yl]propanoic acid

Related CIDs

• CID 57340508
• CID 138630151