Chem
J-GLOBAL ID：200907020703942700
Nikkaji number：J1.572.679B
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-aminoethyl)-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-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 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
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
Molecular formula： C88H125N21O24S2
Molecular formula furigana： C88-H125-N21-O24-S2
Molecular weight： 1925.210
InChI：
InChI=1S/C88H125N21O24S2/c1-10-44(5)70-86(131)106-71(45(6)11-2)85(130)104-69(43(3)4)84(129)108-73(47(8)111)87(132)101-59(36-52-39-93-42-94-52)79(124)102-61(35-50-21-16-13-17-22-50)88(133)109-32-18-23-64(109)83(128)100-58(33-49-19-14-12-15-20-49)78(123)99-60(38-68(117)118)80(125)98-55(29-31-66(90)115)76(121)97-54(28-30-65(89)114)74(119)56(37-67(91)116)96-62(81(126)107-72(46(7)110)75(92)120)40-134-135-41-63(82(127)105-70)103-77(122)57(95-48(9)112)34-51-24-26-53(113)27-25-51/h12-17,19-22,24-27,39,42-47,54-64,69-73,96,110-111,113H,10-11,18,23,28-38,40-41H2,1-9H3,(H2,89,114)(H2,90,115)(H2,91,116)(H2,92,120)(H,93,94)(H,95,112)(H,97,121)(H,98,125)(H,99,123)(H,100,128)(H,101,132)(H,102,124)(H,103,122)(H,104,130)(H,105,127)(H,106,131)(H,107,126)(H,108,129)(H,117,118)/t44-,45-,46+,47?,54-,55?,56+,57-,58-,59?,60-,61-,62-,63-,64-,69?,70-,71-,72-,73-/m0/s1
InChI key：
VGQKRAAXQAGNLG-FFCHMMHLSA-N
SMILES：
CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](N[C@H](CC(=O)N)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-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)-14-(カルバモイルメチル)-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]-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)-14-(carbamoylmethyl)-21-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]-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
- 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-aminoethyl)-2,6-dioxo-3-amino*-6-aminohexyl]-L-Cys(1)-L-Thr-NH2
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