Chem
J-GLOBAL ID：200907081109961400   Nikkaji number：J1.157.192A

Papuamide A

パプアミド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： C66H105N13O21
Molecular formula furigana： C66-H105-N13-O21
Molecular weight： 1416.636
InChI： InChI=1S/C66H105N13O21/c1-16-32(4)25-33(5)20-23-46(83)66(12,97)65(96)70-29-48(85)74-51(38(10)80)59(90)76-50(36(8)67)58(89)75-49(34(6)35(7)55(68)86)57(88)77-52-54(31(2)3)100-64(95)43-19-17-18-24-79(43)63(94)41(26-40-21-22-44(82)45(27-40)99-15)72-61(92)53(39(11)81)78(13)62(93)37(9)71-47(84)28-69-56(87)42(30-98-14)73-60(52)91/h20-23,25,27,31-32,34-39,41-43,46,49-54,80-83,97H,16-19,24,26,28-30,67H2,1-15H3,(H2,68,86)(H,69,87)(H,70,96)(H,71,84)(H,72,92)(H,73,91)(H,74,85)(H,75,89)(H,76,90)(H,77,88)/b23-20-,33-25+/t32?,34-,35+,36-,37-,38-,39-,41-,42?,43-,46?,49-,50-,51+,52+,53?,54?,66?/m0/s1
InChI key： QZMVXKNYLQDEBT-AZCABQHISA-N
SMILES： CCC(C)/C=C(\C)/C=C\C(O)C(C)(O)C(=O)NCC(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(=O)N)C(=O)N[C@@H]1C(OC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(O)c(OC)c2)NC(=O)C([C@H](C)O)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)C(COC)NC1=O)C(C)C
Systematic name  (3)：
  • シクロ[Gly-L-Ala-N-メチル-D-Thr-3-メトキシ-L-Tyr-L-Hpr-[N-[N-[(4Z,6E)-1-オキソ-2,6,8-トリメチル-2,3-ジヒドロキシ-4,6-デカジエニル]-Gly-D-Thr-[(3S)-3-アミノ-L-Abu-]-[(3S,4R)-3,4-ジメチル-L-Gln-]]-3-ヒドロキシ*-D-Leu-]-3-メトキシ-D-Ala-]
  • (2S,3S,4R)-N-[(4R,7R,13S,16R,19S,25aS)-19-[(4-ヒドロキシ-3-メトキシフェニル)メチル]-16-[(1S)-1-ヒドロキシエチル]-7-(メトキシメチル)-13,15-ジメチル-1,5,8,11,14,17,20-ヘプタオキソ-3-(プロパン-2-イル)-テトラコサヒドロピリド[2,1-c]1-オキサ-4,7,10,13,16,19-ヘキサアザシクロドコサン-4-イル]-2-[(2S,3S)-3-アミノ-2-[(2R,3S)-2-{2-[(4Z,6E)-2,3-ジヒドロキシ-2,6,8-トリメチルデカ-4,6-ジエンアミド]アセトアミド}-3-ヒドロキシブタンアミド]ブタンアミド]-3,4-ジメチルペンタンジアミド
  • (2S,3S,4R)-N-[(4R,7R,13S,16R,19S,25aS)-19-[(4-hydroxy-3-methoxyphenyl)methyl]-16-[(1S)-1-hydroxyethyl]-7-(methoxymethyl)-13,15-dimethyl-1,5,8,11,14,17,20-heptaoxo-3-(propan-2-yl)-tetracosahydropyrido[2,1-c]1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-4-yl]-2-[(2S,3S)-3-amino-2-[(2R,3S)-2-{2-[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienamido]acetamido}-3-hydroxybutanamido]butanamido]-3,4-dimethylpentanediamide
Other name (3)：
  • Cyclo[Gly-L-Ala-N-methyl-D-Thr-3-methoxy-L-Tyr-L-Hpr-[N-[N-[(4Z,6E)-1-oxo-2,6,8-trimethyl-2,3-dihydroxy-4,6-decadienyl]-Gly-D-Thr-[(3S)-3-amino-L-Abu-]-[(3S,4R)-3,4-dimethyl-L-Gln-]]-3-hydroxy*-D-Leu-]-3-methoxy-D-Ala-]
  • パプアミドA
  • Papuamide A
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