Chem
J-GLOBAL ID：200907099026863372   Nikkaji number：J1.157.195F

Papuamide D

パプアミドD
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： C65H100N12O21
Molecular formula furigana： C65-H100-N12-O21
Molecular weight： 1385.578
InChI： InChI=1S/C65H100N12O21/c1-15-32(5)25-33(6)20-23-46(81)65(12,95)64(94)68-29-48(83)73-50(37(10)78)59(89)70-40(16-2)57(87)74-49(34(7)35(8)54(66)84)58(88)76-52-53(31(3)4)98-63(93)43-19-17-18-24-77(43)62(92)41(26-39-21-22-44(80)45(27-39)97-14)71-60(90)51(38(11)79)75-55(85)36(9)69-47(82)28-67-56(86)42(30-96-13)72-61(52)91/h16,20-23,25,27,31-32,34-38,41-43,46,49-53,78-81,95H,15,17-19,24,26,28-30H2,1-14H3,(H2,66,84)(H,67,86)(H,68,94)(H,69,82)(H,70,89)(H,71,90)(H,72,91)(H,73,83)(H,74,87)(H,75,85)(H,76,88)/b23-20-,33-25+,40-16?/t32?,34-,35+,36-,37-,38-,41-,42?,43-,46?,49-,50+,51?,52+,53?,65?/m0/s1
InChI key： CZMBSGBRHVIOOG-XWLCKVODSA-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)NC(=CC)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-3-メチル-ΔAla-[(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-{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-2-エンアミド}-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-{2-[(2R,3S)-2-{2-[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienamido]acetamido}-3-hydroxybutanamido]but-2-enamido}-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-3-methyl-ΔAla-[(3S,4R)-3,4-dimethyl-L-Gln-]]-3-hydroxy*-D-Leu-]-3-methoxy-D-Ala-]
  • パプアミドD
  • Papuamide D
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