88217-10-1

Structural Information

Molecular Formula

C₅₈H₈₈N₂₂O₁₇S₄

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](NC(=O)[C@@H](NC(=O)CNC2=O)CCCCN)CC(=O)N)CC3=CC=C(C=C3)O)CO)C(=O)N)C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N1)CC5=CN=CN5)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN

InChI

InChI=1S/C58H88N22O17S4/c1-28-47(87)77-39-24-99-101-26-41(78-50(90)33(70-44(84)19-60)7-4-14-66-58(63)64)55(95)79-40(54(94)74-36(17-30-20-65-27-68-30)57(97)80-15-5-8-42(80)56(96)69-28)25-100-98-23-38(46(62)86)76-53(93)37(22-81)75-51(91)34(16-29-9-11-31(82)12-10-29)72-52(92)35(18-43(61)83)73-49(89)32(6-2-3-13-59)71-45(85)21-67-48(39)88/h9-12,20,27-28,32-42,81-82H,2-8,13-19,21-26,59-60H2,1H3,(H2,61,83)(H2,62,86)(H,65,68)(H,67,88)(H,69,96)(H,70,84)(H,71,85)(H,72,92)(H,73,89)(H,74,94)(H,75,91)(H,76,93)(H,77,87)(H,78,90)(H,79,95)(H4,63,64,66)/t28-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1

InChIKey

QRUYGZMUMCKQPG-JCXWEINESA-N

Compound name

(1R,7S,10S,13S,16S,19R,24R,27S,33S,36S,43R)-43-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-(4-aminobutyl)-10-(2-amino-2-oxoethyl)-16-(hydroxymethyl)-13-[(4-hydroxyphenyl)methyl]-27-(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo[22.14.7.029,33]pentatetracontane-19-carboxamide

Related CIDs

• CID 25081090