866876-88-2

Structural Information

Molecular Formula

C₆₅H₉₈N₂₂O₂₁S₄

SMILES

C[C@H]1C(=O)N[C@@H]2CSSC[C@@H](C(=O)N[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)C(C)C)CC(=O)N)CC4=CN=CN4)CCC(=O)O)CC(C)C)C(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC6=CN=CN6)CO)NC(=O)CN

InChI

InChI=1S/C65H98N22O21S4/c1-29(2)14-35-54(97)82-41(51(68)94)23-109-111-26-44-60(103)80-39(21-88)56(99)79-38(16-33-20-70-28-72-33)65(108)86-12-6-8-45(86)61(104)73-31(5)52(95)83-43(25-112-110-24-42(58(101)84-44)74-48(91)18-66)59(102)81-40(22-89)57(100)85-50(30(3)4)63(106)77-36(17-47(67)90)55(98)78-37(15-32-19-69-27-71-32)64(107)87-13-7-9-46(87)62(105)75-34(53(96)76-35)10-11-49(92)93/h19-20,27-31,34-46,50,88-89H,6-18,21-26,66H2,1-5H3,(H2,67,90)(H2,68,94)(H,69,71)(H,70,72)(H,73,104)(H,74,91)(H,75,105)(H,76,96)(H,77,106)(H,78,98)(H,79,99)(H,80,103)(H,81,102)(H,82,97)(H,83,95)(H,84,101)(H,85,100)(H,92,93)/t31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-,50-/m0/s1

InChIKey

VVDRDHLUVVGURR-SKBLKTGUSA-N

Compound name

3-[(1S,6R,9S,12S,15S,21S,24S,27S,30S,33S,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-24-(2-amino-2-oxoethyl)-6-carbamoyl-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-12-yl]propanoic acid

Related CIDs

• CID 168432162