A824328

Structural Information

Molecular Formula

C₆₇H₉₅N₁₇O₁₈S₂

SMILES

C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[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](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)CC5=CC=CC=C5)O

InChI

InChI=1S/C67H95N17O18S2/c1-35(70)56(90)73-31-53(89)74-50-33-103-104-34-51(67(101)102)82-63(97)49(32-85)81-66(100)55(37(3)87)84-62(96)46(27-39-18-8-5-9-19-39)80-65(99)54(36(2)86)83-58(92)44(23-13-15-25-69)75-60(94)47(28-40-30-72-42-21-11-10-20-41(40)42)78-59(93)45(26-38-16-6-4-7-17-38)77-61(95)48(29-52(71)88)79-57(91)43(76-64(50)98)22-12-14-24-68/h4-11,16-21,30,35-37,43-51,54-55,72,85-87H,12-15,22-29,31-34,68-70H2,1-3H3,(H2,71,88)(H,73,90)(H,74,89)(H,75,94)(H,76,98)(H,77,95)(H,78,93)(H,79,91)(H,80,99)(H,81,100)(H,82,97)(H,83,92)(H,84,96)(H,101,102)/t35-,36+,37+,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-/m0/s1

InChIKey

IVXKQLNIZABQDV-DOBXHNDVSA-N

Compound name

(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34R)-19,31-bis(4-aminobutyl)-28-(2-amino-2-oxoethyl)-34-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,25-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid

Related CIDs

• CID 16197470