Chem
J-GLOBAL ID：200907046606915250   Nikkaji number：J247.882J

Polymyxin II

ポリミキシンII
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： C56H98N16O13
Molecular formula furigana： C56-H98-N16-O13
Molecular weight： 1203.499
InChI： InChI=1S/C56H98N16O13/c1-7-31(3)14-12-13-17-43(75)63-36(18-24-57)51(80)72-46(34(6)74)56(85)68-39(21-27-60)48(77)66-41-23-29-62-54(83)45(33(5)73)71-52(81)40(22-28-61)65-47(76)38(20-26-59)67-55(84)44(32(4)8-2)70-53(82)42(30-35-15-10-9-11-16-35)69-49(78)37(19-25-58)64-50(41)79/h9-11,15-16,31-34,36-42,44-46,73-74H,7-8,12-14,17-30,57-61H2,1-6H3,(H,62,83)(H,63,75)(H,64,79)(H,65,76)(H,66,77)(H,67,84)(H,68,85)(H,69,78)(H,70,82)(H,71,81)(H,72,80)/t31?,32-,33+,34+,36-,37?,38-,39-,40-,41?,42+,44-,45?,46-/m0/s1
InChI key： YAMZKVXJHUGXEM-UNAZSUGBSA-N
SMILES： CCC(C)CCCCC(=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](NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCN)NC1=O)[C@@H](C)CC)[C@@H](C)O
Systematic name  (4)：
  • (-)-N2-(6-メチルオクタノイル-L-A2bu-L-Thr-L-A2bu-)シクロ(L-A2bu*-L-A2bu-D-Phe-L-Ile-L-A2bu-L-A2bu-L-Thr-)
  • N2-(6-メチルオクタノイル-L-A2bu-L-Thr-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-{[(1S,2R)-1-{[(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]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]-6-メチルオクタンアミド
  • N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(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]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methyloctanamide
Other name (6)：
  • ポリミキシンII
  • Polymyxin II
  • (-)-N2-(6-Methyloctanoyl-L-A2bu-L-Thr-L-A2bu-)cyclo(L-A2bu*-L-A2bu-D-Phe-L-Ile-L-A2bu-L-A2bu-L-Thr-)
  • N2-(6-Methyloctanoyl-L-A2bu-L-Thr-L-A2bu-)cyclo(L-A2bu*-L-A2bu-D-Phe-L-Ile-L-A2bu-L-A2bu-L-Thr-)
  • ポリミキシンIle-B1
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CAS registry number： 80469-10-9
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