Chem
J-GLOBAL ID:200907002457414385   Nikkaji number:J2.769.740B

Micropeptin HU-1069

ミクロペプチンHU-1069
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: C41H64ClN9O18S2
Molecular formula furigana: C41-H64-CL-N9-O18-S2
Molecular weight: 1070.580
InChI: InChI=1S/C41H64ClN9O18S2/c1-8-20(3)31-40(59)68-22(5)32(49-36(55)29(69-71(63,64)65)19-67-70(60,61)62)37(56)46-25(11-10-16-45-41(43)44)34(53)47-26-13-15-30(52)51(38(26)57)33(21(4)9-2)39(58)50(6)27(35(54)48-31)18-23-12-14-28(66-7)24(42)17-23/h12,14,17,20-22,25-27,29-33,52H,8-11,13,15-16,18-19H2,1-7H3,(H,46,56)(H,47,53)(H,48,54)(H,49,55)(H4,43,44,45)(H,60,61,62)(H,63,64,65)/t20-,21-,22+,25?,26-,27-,29+,30+,31-,32?,33?/m0/s1
InChI key: WOAMPBVZWZVESL-JDHVQCAYSA-N
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)c(Cl)c2)N(C)C(=O)C([C@@H](C)CC)N2[C@H](O)CC[C@H](NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)[C@@H](C)OC1=O)C2=O
Systematic name  (3):
  • (3S,6S,9S,11R,14S,17S,20S,21R)-3,9-ビス[(1S)-1-メチルプロピル]-6-(3-クロロ-4-メトキシベンジル)-7,21-ジメチル-10,14-カルボニル-11-ヒドロキシ-17-(3-グアニジノプロピル)-20-[[(2R)-2,3-ビス(スルホオキシ)プロパノイル]アミノ]-1-オキサ-4,7,10,15,18-ペンタアザシクロヘニコサン-2,5,8,16,19-ペンタオン
  • [(1R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-ビス[(2S)-ブタン-2-イル]-15-(3-カルバムイミドアミドプロピル)-5-[(3-クロロ-4-メトキシフェニル)メチル]-21-ヒドロキシ-4,11-ジメチル-3,6,9,13,16,22-ヘキサオキソ-10-オキサ-1,4,7,14,17-ペンタアザビシクロ[16.3.1]ドコサン-12-イル]カルバモイル}-2-(スルホオキシ)エトキシ]スルホン酸
  • [(1R)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-(sulfooxy)ethoxy]sulfonic acid
Other name (3):
  • (3S,6S,9S,11R,14S,17S,20S,21R)-3,9-Bis[(1S)-1-methylpropyl]-6-(3-chloro-4-methoxybenzyl)-7,21-dimethyl-10,14-carbonyl-11-hydroxy-17-(3-guanidinopropyl)-20-[[(2R)-2,3-bis(sulfooxy)propanoyl]amino]-1-oxa-4,7,10,15,18-pentaazacyclohenicosane-2,5,8,16,19-pentaone
  • ミクロペプチンHU-1069
  • Micropeptin HU-1069
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