3-Nitrocyclo[L-Tyr-L-Ala-N-methyl-4-formyl-L-Nva-L-Leu-3-[(E)-1-propenyl]-L-Ala-1-(α,α-dimethylglycidyl)-L-Trp-N-methyl-L-Leu-]

3-ニトロシクロ[L-Tyr-L-Ala-N-メチル-4-ホルミル-L-Nva-L-Leu-3-[(E)-1-プロペニル]-L-Ala-1-(α,α-ジメチルグリシジル)-L-Trp-N-メチル-L-Leu-]

Decided structure
Molecular formula： C₅₄H₇₅N₈[N+]O₁₁[O-]
Molecular formula furigana： C54-H75-N9-O12
Molecular weight： 1042.244

InChI： InChI=1S/C54H75N9O12/c1-12-13-17-37-47(66)59-40(26-35-27-62(54(8,9)46-29-75-46)41-18-15-14-16-36(35)41)53(72)61(11)43(22-31(4)5)50(69)58-39(24-34-19-20-45(65)42(25-34)63(73)74)48(67)55-33(7)52(71)60(10)44(23-32(6)28-64)51(70)57-38(21-30(2)3)49(68)56-37/h12-16,18-20,25,27-28,30-33,37-40,43-44,46,65H,17,21-24,26,29H2,1-11H3,(H,55,67)(H,56,68)(H,57,70)(H,58,69)(H,59,66)/b13-12+/t32?,33-,37-,38-,39-,40-,43-,44-,46?/m0/s1

InChI key： LFLLNSOGBQWVEW-ZGAVADICSA-N

SMILES： C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C=O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c(c2)[N+](=O)[O-])NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(c3ccccc23)C(C)(C)C2CO2)NC1=O

Systematic name (3)：

3-ニトロシクロ[L-Tyr-L-Ala-N-メチル-4-ホルミル-L-Nva-L-Leu-3-[(E)-1-プロペニル]-L-Ala-1-(α,α-ジメチルグリシジル)-L-Trp-N-メチル-L-Leu-]
3-[(2S,5S,8S,11S,14S,17S,20S)-8-[(2E)-ブタ-2-エン-1-イル]-17-[(4-ヒドロキシ-3-ニトロフェニル)メチル]-1,13,20-トリメチル-5,14-ビス(2-メチルプロピル)-11-({1-[2-(オキシラン-2-イル)プロパン-2-イル]-1H-インドール-3-イル}メチル)-3,6,9,12,15,18,21-ヘプタオキソ-1,4,7,10,13,16,19-ヘプタアザシクロヘンイコサン-2-イル]-2-メチルプロパナール
3-[(2S,5S,8S,11S,14S,17S,20S)-8-[(2E)-but-2-en-1-yl]-17-[(4-hydroxy-3-nitrophenyl)methyl]-1,13,20-trimethyl-5,14-bis(2-methylpropyl)-11-({1-[2-(oxiran-2-yl)propan-2-yl]-1H-indol-3-yl}methyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]-2-methylpropanal

Other name (1)：

3-Nitrocyclo[L-Tyr-L-Ala-N-methyl-4-formyl-L-Nva-L-Leu-3-[(E)-1-propenyl]-L-Ala-1-(α,α-dimethylglycidyl)-L-Trp-N-methyl-L-Leu-]

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