Anantin

Structural Information

Molecular Formula

C₉₀H₁₁₁N₂₁O₂₄

SMILES

CC[C@H](C)[C@@H]1C(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](CC(=O)NCC(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCC(=O)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC6=CC=CC=C6)C(=O)O)CC(=O)N)CC7=CNC8=CC=CC=C87

InChI

InChI=1S/C90H111N21O24/c1-5-48(3)77-88(132)98-45-75(120)101-62(34-54-39-93-58-25-17-16-24-57(54)58)80(124)96-43-73(118)103-64(36-69(91)114)84(128)106-65(37-70(115)94-41-71(116)100-60(86(130)110-77)31-51-20-12-8-13-21-51)87(131)111-78(49(4)6-2)89(133)107-59(30-50-18-10-7-11-19-50)79(123)95-42-72(117)102-63(35-55-40-92-47-99-55)83(127)105-61(32-53-26-28-56(113)29-27-53)82(126)109-68(46-112)81(125)97-44-74(119)104-66(38-76(121)122)85(129)108-67(90(134)135)33-52-22-14-9-15-23-52/h7-29,39-40,47-49,59-68,77-78,93,112-113H,5-6,30-38,41-46H2,1-4H3,(H2,91,114)(H,92,99)(H,94,115)(H,95,123)(H,96,124)(H,97,125)(H,98,132)(H,100,116)(H,101,120)(H,102,117)(H,103,118)(H,104,119)(H,105,127)(H,106,128)(H,107,133)(H,108,129)(H,109,126)(H,110,130)(H,111,131)(H,121,122)(H,134,135)/t48-,49+,59-,60-,61-,62+,63-,64+,65-,66+,67+,68-,77+,78-/m0/s1

InChIKey

PXMKNCAIFBQHPS-XPZIXDMWSA-N

Compound name

(3R)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(5S,8R,14R,20R,23S)-20-(2-amino-2-oxoethyl)-5-benzyl-8-[(2S)-butan-2-yl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-[[(1R)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

Related CIDs

• CID 139588920