Chem
J-GLOBAL ID：200907098296969478   Nikkaji number：J2.091.582J

N2-(Octanoyl-L-A2bu-)cyclo(L-A2bu*-L-A2bu-D-Phe-L-Ile-L-A2bu-L-A2bu-L-Thr-)

N2-(オクタノイル-L-A2bu-)シクロ(L-A2bu*-L-A2bu-D-Phe-L-Ile-L-A2bu-L-A2bu-L-Thr-)
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： C47H81N13O10
Molecular formula furigana： C47-H81-N13-O10
Molecular weight： 988.246
InChI： InChI=1S/C47H81N13O10/c1-5-7-8-9-13-16-37(62)53-31(17-22-48)40(63)56-35-21-26-52-46(69)39(29(4)61)60-44(67)34(20-25-51)55-41(64)33(19-24-50)57-47(70)38(28(3)6-2)59-45(68)36(27-30-14-11-10-12-15-30)58-42(65)32(18-23-49)54-43(35)66/h10-12,14-15,28-29,31-36,38-39,61H,5-9,13,16-27,48-51H2,1-4H3,(H,52,69)(H,53,62)(H,54,66)(H,55,64)(H,56,63)(H,57,70)(H,58,65)(H,59,68)(H,60,67)/t28-,29+,31-,32?,33-,34-,35?,36+,38-,39?/m0/s1
InChI key： YZEVGKUCAJSHRI-BSSFZYRXSA-N
SMILES： CCCCCCCC(=O)N[C@@H](CCN)C(=O)NC1CCNC(=O)C(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCN)NC1=O)[C@@H](C)CC)[C@@H](C)O
Systematic name  (3)：
  • N2-(オクタノイル-L-A2bu-)シクロ(L-A2bu*-L-A2bu-D-Phe-L-Ile-L-A2bu-L-A2bu-L-Thr-)
  • N-[(1S)-3-アミノ-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-トリス(2-アミノエチル)-15-ベンジル-12-[(2S)-ブタン-2-イル]-3-[(1R)-1-ヒドロキシエチル]-2,5,8,11,14,17,20-ヘプタオキソ-1,4,7,10,13,16,19-ヘプタアザシクロトリコサン-21-イル]カルバモイル}プロピル]オクタンアミド
  • N-[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]octanamide
Other name (1)：
  • N2-(Octanoyl-L-A2bu-)cyclo(L-A2bu*-L-A2bu-D-Phe-L-Ile-L-A2bu-L-A2bu-L-Thr-)
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