Chem
J-GLOBAL ID：200907063184808899   Nikkaji number：J1.572.681D

Ac-L-Tyr-L-Cys(1)-L-Ile-L-Ile-L-Val-L-Thr-L-His-L-Phe-L-Pro-L-Phe-L-Asp-L-Gln-[(1R,3S)-1-[2-Oxo-2-[2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-2-deoxy-β-D-glucopyranosylamino]ethyl]-2,6-dioxo-3-amino*-6-aminohexyl]-L-Cys(1)-L-Thr-NH2

Ac-L-Tyr-L-Cys(1)-L-Ile-L-Ile-L-Val-L-Thr-L-His-L-Phe-L-Pro-L-Phe-L-Asp-L-Gln-[(1R,3S)-1-[2-オキソ-2-[2-(アセチルアミノ)-4-O-[2-(アセチルアミノ)-2-デオキシ-β-D-グルコピラノシル]-2-デオキシ-β-D-グルコピラノシルアミノ]エチル]-2,6-ジオキソ-3-アミノ*-6-アミノヘキシル]-L-Cys(1)-L-Thr-NH2
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C104H151N23O34S2
Molecular formula furigana： C104-H151-N23-O34-S2
Molecular weight： 2331.600
InChI： InChI=1S/C104H151N23O34S2/c1-12-48(5)78-100(156)124-79(49(6)13-2)99(155)122-77(47(3)4)98(154)126-81(51(8)131)101(157)118-65(38-58-41-108-46-109-58)93(149)119-67(37-56-23-18-15-19-24-56)103(158)127-34-20-25-70(127)97(153)117-64(35-55-21-16-14-17-22-55)92(148)116-66(40-76(139)140)94(150)115-61(31-33-74(106)137)90(146)114-60(30-32-73(105)136)84(141)62(39-75(138)121-102-82(111-53(10)133)87(144)88(72(43-129)159-102)161-104-83(112-54(11)134)86(143)85(142)71(42-128)160-104)113-68(95(151)125-80(50(7)130)89(107)145)44-162-163-45-69(96(152)123-78)120-91(147)63(110-52(9)132)36-57-26-28-59(135)29-27-57/h14-19,21-24,26-29,41,46-51,60-72,77-83,85-88,102,104,113,128-131,135,142-144H,12-13,20,25,30-40,42-45H2,1-11H3,(H2,105,136)(H2,106,137)(H2,107,145)(H,108,109)(H,110,132)(H,111,133)(H,112,134)(H,114,146)(H,115,150)(H,116,148)(H,117,153)(H,118,157)(H,119,149)(H,120,147)(H,121,138)(H,122,155)(H,123,152)(H,124,156)(H,125,151)(H,126,154)(H,139,140)/t48-,49-,50+,51?,60-,61?,62+,63-,64-,65?,66-,67-,68-,69-,70-,71+,72+,77?,78-,79-,80-,81-,82+,83+,85+,86+,87+,88+,102+,104-/m0/s1
InChI key： RAYPMZKXEUNQLL-HJCMDLRCSA-N
SMILES： CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](N[C@H](CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2NC(=O)C)C(=O)[C@H](CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC1=O)[C@@H](C)CC)C(C)C)C(C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C
Systematic name  (3)：
  • Ac-L-Tyr-L-Cys(1)-L-Ile-L-Ile-L-Val-L-Thr-L-His-L-Phe-L-Pro-L-Phe-L-Asp-L-Gln-[(1R,3S)-1-[2-オキソ-2-[2-(アセチルアミノ)-4-O-[2-(アセチルアミノ)-2-デオキシ-β-D-グルコピラノシル]-2-デオキシ-β-D-グルコピラノシルアミノ]エチル]-2,6-ジオキソ-3-アミノ*-6-アミノヘキシル]-L-Cys(1)-L-Thr-NH2
  • 2-[(3S,6S,9S,12S,14R,16R,21R,24S,27S,30S,33S,36S,39S,44aS)-3,39-ジベンジル-24,27-ビス[(2S)-ブタン-2-イル]-16-{[(1S,2R)-1-カルバモイル-2-ヒドロキシプロピル]カルバモイル}-9,12-ビス(2-カルバモイルエチル)-21-[(2S)-2-アセトアミド-3-(4-ヒドロキシフェニル)プロパンアミド]-14-({[(2R,3R,4R,5S,6R)-3-アセトアミド-5-{[(2S,3R,4R,5S,6R)-3-アセトアミド-4,5-ジヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}-4-ヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]カルバモイル}メチル)-33-[(1R)-1-ヒドロキシエチル]-36-[(1H-イミダゾール-4-イル)メチル]-1,4,7,10,13,22,25,28,31,34,37,40-ドデカオキソ-30-(プロパン-2-イル)-ドテトラコンタヒドロピロロ[2,1-t]1,2-ジチア-5,9,12,15,18,21,24,27,30,33,36,39-ドデカアザシクロドテトラコンタン-6-イル]酢酸
  • 2-[(3S,6S,9S,12S,14R,16R,21R,24S,27S,30S,33S,36S,39S,44aS)-3,39-dibenzyl-24,27-bis[(2S)-butan-2-yl]-16-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-9,12-bis(2-carbamoylethyl)-21-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]-14-({[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}methyl)-33-[(1R)-1-hydroxyethyl]-36-[(1H-imidazol-4-yl)methyl]-1,4,7,10,13,22,25,28,31,34,37,40-dodecaoxo-30-(propan-2-yl)-dotetracontahydropyrrolo[2,1-t]1,2-dithia-5,9,12,15,18,21,24,27,30,33,36,39-dodecaazacyclodotetracontan-6-yl]acetic acid
Other name (1)：
  • Ac-L-Tyr-L-Cys(1)-L-Ile-L-Ile-L-Val-L-Thr-L-His-L-Phe-L-Pro-L-Phe-L-Asp-L-Gln-[(1R,3S)-1-[2-Oxo-2-[2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-2-deoxy-β-D-glucopyranosylamino]ethyl]-2,6-dioxo-3-amino*-6-aminohexyl]-L-Cys(1)-L-Thr-NH2
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