Chem
J-GLOBAL ID：200907051900452601   Nikkaji number：J783.772K

Phorboxazole B

ホルボキサゾール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： C53H71BrN2O13
Molecular formula furigana： C53-H71-BR-N2-O13
Molecular weight： 1024.056
InChI： InChI=1S/C53H71BrN2O13/c1-31(16-17-38(61-6)12-10-18-54)21-44(58)47-26-42(62-7)27-53(60,69-47)28-49-55-36(29-63-49)22-33(3)51-35(5)52-34(4)45(67-51)13-9-14-48-56-43(30-64-48)46-24-37(57)23-41(66-46)25-40-20-32(2)19-39(65-40)11-8-15-50(59)68-52/h8-10,14-18,21-22,29-30,34-35,37-42,44-47,51-52,57-58,60H,2,11-13,19-20,23-28H2,1,3-7H3/b14-9-,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35-,37-,38+,39-,40+,41-,42+,44+,45+,46+,47+,51-,52-,53-/m0/s1
InChI key： RIMCCZQKPGAGSV-ZSDCKNNASA-N
SMILES： CO[C@H](C/C=C/Br)/C=C/C(=C/[C@@H](O)[C@H]1C[C@H](C[C@@](O)(Cc2nc(/C=C(\C)/[C@@H]3O[C@@H]4C/C=C\c5nc(co5)[C@H]5C[C@@H](O)C[C@@H](C[C@H]6CC(=C)C[C@H](C/C=C\C(=O)O[C@@H]([C@H]4C)[C@H]3C)O6)O5)co2)O1)OC)/C
Systematic name  (3)：
  • (2S,6R,8E,26Z,31S)-3β,31-ジメチル-4α-[(E)-1-メチル-2-[2-[[2-ヒドロキシ-4α-メトキシ-6α-[(1R,2E,4E,6R,8E)-1-ヒドロキシ-3-メチル-6-メトキシ-9-ブロモ-2,4,8-ノナトリエニル]テトラヒドロ-2H-ピラン]-2α-イルメチル]オキサゾール-4-イル]エテニル]-16β-ヒドロキシ-22-メチレン-2,6-メタノ-13,10-ニトリロ-14α,18α:20α,24β-ジエポキシ-1,5,11-トリオキサシクロオクタコサ-8,12,26-トリエン-28-オン
  • (1R,6Z,9R,11R,12R,13S,16Z,19S,23R,25S,27S,31S)-11-[(1E)-1-(2-{[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-ブロモ-1-ヒドロキシ-6-メトキシ-3-メチルノナ-2,4,8-トリエン-1-イル]-2-ヒドロキシ-4-メトキシオキサン-2-イル]メチル}-1,3-オキサゾール-4-イル)プロパ-1-エン-2-イル]-27-ヒドロキシ-12,31-ジメチル-21-メチリデン-4,10,14,29,30-ペンタオキサ-32-アザペンタシクロ[23.3.1.12,5.19,13.119,23]ドトリアコンタ-2,5(32),6,16-テトラエン-15-オン
  • (1R,6Z,9R,11R,12R,13S,16Z,19S,23R,25S,27S,31S)-11-[(1E)-1-(2-{[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trien-1-yl]-2-hydroxy-4-methoxyoxan-2-yl]methyl}-1,3-oxazol-4-yl)prop-1-en-2-yl]-27-hydroxy-12,31-dimethyl-21-methylidene-4,10,14,29,30-pentaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-15-one
Other name (3)：
  • ホルボキサゾールB
  • Phorboxazole B
  • (2S,6R,8E,26Z,31S)-3β,31-Dimethyl-4α-[(E)-1-methyl-2-[2-[[2-hydroxy-4α-methoxy-6α-[(1R,2E,4E,6R,8E)-1-hydroxy-3-methyl-6-methoxy-9-bromo-2,4,8-nonatrienyl]tetrahydro-2H-pyran]-2α-ylmethyl]oxazol-4-yl]ethenyl]-16β-hydroxy-22-methylene-2,6-methano-13,10-nitrilo-14α,18α:20α,24β-diepoxy-1,5,11-trioxacyclooctacosa-8,12,26-trien-28-one
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