Solnatide

Structural Information

Molecular Formula

C₈₂H₁₁₉N₂₃O₂₇S₂

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N1)CCC(=O)O)[C@@H](C)O)CCC(=O)O)CCCNC(=N)N)CCC(=O)N)N)C(=O)O)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CCCCN)C)CCC(=O)O

InChI

InChI=1S/C82H119N23O27S2/c1-40-67(117)95-52(23-27-64(113)114)71(121)93-41(2)68(118)99-54(13-6-7-29-83)79(129)104-31-9-15-58(104)78(128)101-56(34-44-35-89-48-12-5-4-11-46(44)48)76(126)100-55(33-43-17-19-45(107)20-18-43)75(125)102-57(81(131)132)39-134-133-38-47(84)69(119)90-37-62(110)94-51(21-25-60(85)108)73(123)96-49(14-8-30-88-82(86)87)72(122)97-53(24-28-65(115)116)74(124)103-66(42(3)106)80(130)105-32-10-16-59(105)77(127)98-50(22-26-63(111)112)70(120)91-36-61(109)92-40/h4-5,11-12,17-20,35,40-42,47,49-59,66,89,106-107H,6-10,13-16,21-34,36-39,83-84H2,1-3H3,(H2,85,108)(H,90,119)(H,91,120)(H,92,109)(H,93,121)(H,94,110)(H,95,117)(H,96,123)(H,97,122)(H,98,127)(H,99,118)(H,100,126)(H,101,128)(H,102,125)(H,103,124)(H,111,112)(H,113,114)(H,115,116)(H,131,132)(H4,86,87,88)/t40-,41-,42+,47-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,66-/m0/s1

InChIKey

LKVFMOMQYXIFRK-KSVAIKAXSA-N

Compound name

(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,42R,47R,50S,53S,56S)-42-amino-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-9,18,30-tris(2-carboxyethyl)-27-[(1R)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,49,52,55-hexadecaoxo-44,45-dithia-1,4,7,10,13,16,19,25,28,31,34,37,40,48,51,54-hexadecazatricyclo[54.3.0.021,25]nonapentacontane-47-carboxylic acid

Related CIDs

• CID 91864495