Chembl5095209

Structural Information

Molecular Formula

C₉₅H₁₄₀N₂₀O₂₃

SMILES

C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@](CCC/C=C/CCCCCC[C@@](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)CCC(=O)O)(C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N)CC(C)C)CCC(=O)N

InChI

InChI=1S/C95H140N20O23/c1-50(2)44-69(106-60(13)117)88(133)113-76(59(12)116)91(136)111-72(46-61-30-24-23-25-31-61)90(135)115-95(15)43-29-22-20-18-16-17-19-21-28-42-94(14,92(137)105-58(11)82(127)103-56(9)81(126)102-55(8)80(125)101-54(7)79(124)100-53(6)78(123)99-52(5)77(97)122)114-89(134)70(45-51(3)4)108-84(129)67(38-40-74(96)119)107-83(128)57(10)104-86(131)73(48-63-49-98-66-33-27-26-32-65(63)66)110-87(132)71(47-62-34-36-64(118)37-35-62)109-85(130)68(112-93(95)138)39-41-75(120)121/h17,19,23-27,30-37,49-59,67-73,76,98,116,118H,16,18,20-22,28-29,38-48H2,1-15H3,(H2,96,119)(H2,97,122)(H,99,123)(H,100,124)(H,101,125)(H,102,126)(H,103,127)(H,104,131)(H,105,137)(H,106,117)(H,107,128)(H,108,129)(H,109,130)(H,110,132)(H,111,136)(H,112,138)(H,113,133)(H,114,134)(H,115,135)(H,120,121)/b19-17+/t52-,53+,54+,55+,56+,57+,58+,59-,67-,68+,69+,70+,71+,72+,73+,76+,94+,95-/m1/s1

InChIKey

VDLGAZDAHPLOIR-VAZUXJHFSA-N

Compound name

3-[(2S,5S,8S,11S,14R,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid

Related CIDs

• CID 154572842
• CID 164182053