Chem
J-GLOBAL ID：200907090161997128   Nikkaji number：J1.157.193J

Papuamide B

パプアミド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： C65H103N13O21
Molecular formula furigana： C65-H103-N13-O21
Molecular weight： 1402.609
InChI： InChI=1S/C65H103N13O21/c1-15-31(4)24-32(5)19-22-45(82)65(12,96)64(95)69-28-47(84)73-50(37(10)79)60(91)75-49(35(8)66)58(89)74-48(33(6)34(7)54(67)85)57(88)77-52-53(30(2)3)99-63(94)42-18-16-17-23-78(42)62(93)40(25-39-20-21-43(81)44(26-39)98-14)71-59(90)51(38(11)80)76-55(86)36(9)70-46(83)27-68-56(87)41(29-97-13)72-61(52)92/h19-22,24,26,30-31,33-38,40-42,45,48-53,79-82,96H,15-18,23,25,27-29,66H2,1-14H3,(H2,67,85)(H,68,87)(H,69,95)(H,70,83)(H,71,90)(H,72,92)(H,73,84)(H,74,89)(H,75,91)(H,76,86)(H,77,88)/b22-19-,32-24+/t31?,33-,34+,35-,36-,37-,38-,40-,41?,42-,45?,48-,49-,50+,51?,52+,53?,65?/m0/s1
InChI key： GDNKWDUNYWKSGT-UJKPYZERSA-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(NC(=O)[C@H](C)NC(=O)CNC(=O)C(COC)NC1=O)[C@H](C)O)C(C)C
Systematic name  (3)：
  • シクロ[Gly-L-Ala-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-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-methyl-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-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B
  • Papuamide B
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