A11 (trifluoroacetate salt)

Structural Information

Molecular Formula

C₁₁₇H₂₀₄N₄₆O₃₂

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N)O

InChI

InChI=1S/C117H204N46O32/c1-60(2)89(109(193)157-79(39-42-85(124)170)105(189)163-91(62(5)166)111(195)162-90(61(3)4)110(194)156-72(23-9-13-47-121)102(186)159-83(59-165)108(192)160-82(58-164)107(191)146-68(20-6-10-44-118)93(177)144-57-88(174)175)161-106(190)81(55-64-32-36-66(168)37-33-64)158-104(188)80(40-43-87(172)173)155-101(185)77(29-19-53-142-117(135)136)152-98(182)74(26-16-50-139-114(129)130)150-99(183)75(27-17-51-140-115(131)132)153-103(187)78(38-41-84(123)169)154-100(184)76(28-18-52-141-116(133)134)151-97(181)73(25-15-49-138-113(127)128)149-96(180)71(22-8-12-46-120)148-95(179)70(21-7-11-45-119)147-94(178)69(24-14-48-137-112(125)126)145-86(171)56-143-92(176)67(122)54-63-30-34-65(167)35-31-63/h30-37,60-62,67-83,89-91,164-168H,6-29,38-59,118-122H2,1-5H3,(H2,123,169)(H2,124,170)(H,143,176)(H,144,177)(H,145,171)(H,146,191)(H,147,178)(H,148,179)(H,149,180)(H,150,183)(H,151,181)(H,152,182)(H,153,187)(H,154,184)(H,155,185)(H,156,194)(H,157,193)(H,158,188)(H,159,186)(H,160,192)(H,161,190)(H,162,195)(H,163,189)(H,172,173)(H,174,175)(H4,125,126,137)(H4,127,128,138)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)(H4,135,136,142)/t62-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,89+,90+,91+/m1/s1

InChIKey

QAZZLOOQRREFOS-KHVMOMBFSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 171361268