Chem
J-GLOBAL ID：200907075211936517   Nikkaji number：J1.103.990A

Oscillapeptin B

オシラペプチンB
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： C57H79N7O18S
Molecular formula furigana： C57-H79-N7-O18-S
Molecular weight： 1182.350
InChI： InChI=1S/C57H79N7O18S/c1-10-31(3)47-57(75)82-34(6)48(62-51(69)41(23-16-35-12-19-38(65)20-13-35)58-53(71)45(80-9)30-81-83(76,77)78)54(72)59-40(24-17-36-18-26-44(66)33(5)28-36)50(68)60-42-25-27-46(67)64(55(42)73)49(32(4)11-2)56(74)63(7)43(52(70)61-47)29-37-14-21-39(79-8)22-15-37/h12-15,18-22,26,28,31-32,34,40-43,45-49,65-67H,10-11,16-17,23-25,27,29-30H2,1-9H3,(H,58,71)(H,59,72)(H,60,68)(H,61,70)(H,62,69)(H,76,77,78)/t31?,32?,34-,40?,41+,42+,43+,45-,46-,47+,48?,49?/m1/s1
InChI key： NLQWQLCUSBPPRU-QKKDAGPYSA-N
SMILES： CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)C(C(C)CC)N2[C@H](O)CC[C@H](NC(=O)C(CCc3ccc(O)c(C)c3)NC(=O)C(NC(=O)[C@H](CCc3ccc(O)cc3)NC(=O)[C@@H](COS(=O)(=O)O)OC)[C@@H](C)OC1=O)C2=O
Systematic name  (3)：
  • (2S,5S,8S,11R,12S,15S,18S,21R)-2,8-ビス(1-メチルプロピル)-4,11-ジメチル-5-(4-メトキシベンジル)-12-[[(2S)-1-オキソ-2-[[(2R)-1-オキソ-2-メトキシ-3-(スルホオキシ)プロピル]アミノ]-4-(4-ヒドロキシフェニル)ブチル]アミノ]-15-[2-(3-メチル-4-ヒドロキシフェニル)エチル]-21-ヒドロキシ-1,4,7,14,17-ペンタアザ-10-オキサビシクロ[16.3.1]ドコサン-3,6,9,13,16,22-ヘキサオン
  • [(2R)-2-{[(1S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-ビス(ブタン-2-イル)-21-ヒドロキシ-15-[2-(4-ヒドロキシ-3-メチルフェニル)エチル]-5-[(4-メトキシフェニル)メチル]-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}-3-(4-ヒドロキシフェニル)プロピル]カルバモイル}-2-メトキシエトキシ]スルホン酸
  • [(2R)-2-{[(1S)-1-{[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxy-3-methylphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-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}-3-(4-hydroxyphenyl)propyl]carbamoyl}-2-methoxyethoxy]sulfonic acid
Other name (3)：
  • (2S,5S,8S,11R,12S,15S,18S,21R)-2,8-Bis(1-methylpropyl)-4,11-dimethyl-5-(4-methoxybenzyl)-12-[[(2S)-1-oxo-2-[[(2R)-1-oxo-2-methoxy-3-(sulfooxy)propyl]amino]-4-(4-hydroxyphenyl)butyl]amino]-15-[2-(3-methyl-4-hydroxyphenyl)ethyl]-21-hydroxy-1,4,7,14,17-pentaaza-10-oxabicyclo[16.3.1]docosane-3,6,9,13,16,22-hexone
  • オシラペプチンB
  • Oscillapeptin B
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