Chem
J-GLOBAL ID：200907079476124838   Nikkaji number：J2.022.455J

[Gly6]-Polymyxin B3

[Gly6]-ポリミキシンB3
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： C48H90N16O13
Molecular formula furigana： C48-H90-N16-O13
Molecular weight： 1099.347
InChI： InChI=1S/C48H90N16O13/c1-6-7-8-9-10-11-36(67)56-30(13-19-50)44(73)64-39(28(5)66)48(77)62-32(15-21-52)42(71)61-34-17-23-54-47(76)38(27(4)65)63-45(74)33(16-22-53)59-41(70)31(14-20-51)60-46(75)35(24-26(2)3)57-37(68)25-55-40(69)29(12-18-49)58-43(34)72/h26-35,38-39,65-66H,6-25,49-53H2,1-5H3,(H,54,76)(H,55,69)(H,56,67)(H,57,68)(H,58,72)(H,59,70)(H,60,75)(H,61,71)(H,62,77)(H,63,74)(H,64,73)/t27-,28-,29?,30+,31+,32+,33+,34?,35+,38?,39+/m1/s1
InChI key： QWJXRGKPSLIQCG-IYINHAEUSA-N
SMILES： CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)NC1CCNC(=O)C(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(CCN)NC1=O)[C@@H](C)O
Systematic name  (3)：
  • N2-(オクタノイル-L-A2bu-L-Thr-L-A2bu-)シクロ(L-A2bu*-L-A2bu-Gly-L-Leu-L-A2bu-L-A2bu-L-Thr-)
  • N-[(1S)-3-アミノ-1-{[(1S,2R)-1-{[(1S)-3-アミノ-1-{[(3S,6S,9S,12S,18S,21S)-6,9,18-トリス(2-アミノエチル)-3-[(1R)-1-ヒドロキシエチル]-12-(2-メチルプロピル)-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]カルバモイル}-2-ヒドロキシプロピル]カルバモイル}プロピル]オクタンアミド
  • N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]octanamide
Other name (3)：
  • N2-(Octanoyl-L-A2bu-L-Thr-L-A2bu-)cyclo(L-A2bu*-L-A2bu-Gly-L-Leu-L-A2bu-L-A2bu-L-Thr-)
  • [Gly6]-ポリミキシンB3
  • [Gly6]-Polymyxin B3
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