Chem
J-GLOBAL ID：200907009011267170   Nikkaji number：J1.103.989H

Oscillapeptin A

オシラペプチンA
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： C56H77N7O18S
Molecular formula furigana： C56-H77-N7-O18-S
Molecular weight： 1168.320
InChI： InChI=1S/C56H77N7O18S/c1-9-31(3)46-56(74)81-33(5)47(61-50(68)41(26-18-35-13-21-38(65)22-14-35)57-52(70)44(79-8)30-80-82(75,76)77)53(71)58-40(25-17-34-11-19-37(64)20-12-34)49(67)59-42-27-28-45(66)63(54(42)72)48(32(4)10-2)55(73)62(6)43(51(69)60-46)29-36-15-23-39(78-7)24-16-36/h11-16,19-24,31-33,40-48,64-66H,9-10,17-18,25-30H2,1-8H3,(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,61,68)(H,75,76,77)/t31?,32?,33-,40?,41+,42+,43+,44-,45-,46+,47?,48?/m1/s1
InChI key： MPCIPLGLKBYIIR-WRTOBGFOSA-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)cc3)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-(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-hydroxyphenyl)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-(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A
  • Oscillapeptin A
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