C14linknaib

Structural Information

Molecular Formula

C₉₀H₁₂₄N₂₀O₂₉

SMILES

CC[C@H](C)[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCC(=O)NCCCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)O)CC3=CNC4=CC=CC=C43)CCC(=O)O)(C)C)CC5=CNC6=CC=CC=C65)[C@@H](C)O)NC(=O)CCC(=O)O

InChI

InChI=1S/C90H124N20O29/c1-9-44(2)72(86(137)110-90(7,8)88(139)105-62(40-64(91)114)81(132)100-59(37-47-21-23-50(113)24-22-47)83(134)107-73(45(3)111)75(92)126)106-79(130)57(27-32-68(118)119)98-76(127)56-26-30-66(116)94-36-16-10-15-35-93-65(115)29-25-55(97-67(117)31-34-70(122)123)78(129)108-74(46(4)112)85(136)103-61(39-49-43-96-54-20-14-12-18-52(49)54)84(135)109-89(5,6)87(138)104-58(28-33-69(120)121)77(128)101-60(38-48-42-95-53-19-13-11-17-51(48)53)80(131)102-63(41-71(124)125)82(133)99-56/h11-14,17-24,42-46,55-63,72-74,95-96,111-113H,9-10,15-16,25-41H2,1-8H3,(H2,91,114)(H2,92,126)(H,93,115)(H,94,116)(H,97,117)(H,98,127)(H,99,133)(H,100,132)(H,101,128)(H,102,131)(H,103,136)(H,104,138)(H,105,139)(H,106,130)(H,107,134)(H,108,129)(H,109,135)(H,110,137)(H,118,119)(H,120,121)(H,122,123)(H,124,125)/t44-,45+,46+,55-,56-,57-,58-,59-,60-,61-,62-,63-,72-,73-,74-/m0/s1

InChIKey

MBESVYBJLNALEC-OLDJHBIZSA-N

Compound name

(4S)-5-[[(2S,3S)-1-[[1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S,5S,11S,14S,17S,20S,34S)-11-(2-carboxyethyl)-17-(carboxymethyl)-34-(3-carboxypropanoylamino)-2-[(1R)-1-hydroxyethyl]-5,14-bis(1H-indol-3-ylmethyl)-8,8-dimethyl-3,6,9,12,15,18,23,31,35-nonaoxo-1,4,7,10,13,16,19,24,30-nonazacyclopentatriacontane-20-carbonyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16131498