Chem
J-GLOBAL ID：200907024524600249   Nikkaji number：J2.022.459B

[D-Ala6,Ala7]-Polymyxin B3

[D-Ala6,Ala7]-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： C46H86N16O13
Molecular formula furigana： C46-H86-N16-O13
Molecular weight： 1071.293
InChI： InChI=1S/C46H86N16O13/c1-6-7-8-9-10-11-34(65)55-28(12-18-47)43(72)62-36(27(5)64)46(75)60-31(15-21-50)41(70)59-33-17-23-52-45(74)35(26(4)63)61-44(73)32(16-22-51)58-40(69)30(14-20-49)56-38(67)25(3)53-37(66)24(2)54-39(68)29(13-19-48)57-42(33)71/h24-33,35-36,63-64H,6-23,47-51H2,1-5H3,(H,52,74)(H,53,66)(H,54,68)(H,55,65)(H,56,67)(H,57,71)(H,58,69)(H,59,70)(H,60,75)(H,61,73)(H,62,72)/t24-,25+,26-,27-,28+,29?,30+,31+,32+,33?,35?,36+/m1/s1
InChI key： FDIWXCYNLBBHOI-DAYAQAKYSA-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](C)NC(=O)[C@@H](C)NC(=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-D-Ala-L-Ala-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)-3-[(1R)-1-ヒドロキシエチル]-12,15-ジメチル-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]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)-3-[(1R)-1-hydroxyethyl]-12,15-dimethyl-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-D-Ala-L-Ala-L-A2bu-L-A2bu-L-Thr-)
  • [D-Ala6,Ala7]-ポリミキシンB3
  • [D-Ala6,Ala7]-Polymyxin B3
Thsaurus map：
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