Chem
J-GLOBAL ID：200907008693721890   Nikkaji number：J353.912A

Swinholide B

スウィンホリド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： C77H130O20
Molecular formula furigana： C77-H130-O20
Molecular weight： 1375.867
InChI： InChI=1S/C77H130O20/c1-45-22-28-56(78)36-59-18-16-20-61(94-59)40-67(90-14)38-58(80)39-68(81)52(8)76(54(10)74(86)47(3)26-30-63-41-65(88-12)34-49(5)92-63)96-72(84)32-24-46(2)23-29-57(79)37-60-19-17-21-62(95-60)43-71(91-15)51(7)69(82)44-70(83)53(9)77(97-73(85)33-25-45)55(11)75(87)48(4)27-31-64-42-66(89-13)35-50(6)93-64/h16-19,22-25,32-33,47-71,74-83,86-87H,20-21,26-31,34-44H2,1-15H3/t47-,48-,49-,50-,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,68-,69+,70-,71-,74+,75+,76-,77-/m0/s1
InChI key： UBEMSBNKOSVIQI-HPAKMEORSA-N
SMILES： CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@@H](O)[C@H](C)[C@H]2OC(=O)C=CC(=CC[C@H](O)C[C@H]3O[C@@H](CC=C3)C[C@H](OC)[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@H](OC(=O)C=CC(=CC[C@H](O)C[C@H]3O[C@@H](CC=C3)C[C@@H](C[C@H](O)C[C@H](O)[C@@H]2C)OC)C)[C@@H](C)[C@H](O)[C@@H](C)CC[C@H]2C[C@@H](C[C@H](C)O2)OC)C)C1
Systematic name  (3)：
  • 16-デメチルスウィンホリドA
  • (1R,3S,11S,12S,13S,15R,16R,17S,19S,23R,25S,33S,34S,35S,37R,39R,41S)-3,13,15,25,35,37-ヘキサヒドロキシ-11,33-ビス[(2S,3R,4S)-3-ヒドロキシ-6-[(2S,4R,6S)-4-メトキシ-6-メチルオキサン-2-イル]-4-メチルヘキサン-2-イル]-17,39-ジメトキシ-6,12,16,28,34-ペンタメチル-10,32,45,46-テトラオキサトリシクロ[39.3.1.119,23]ヘキサテトラコンタ-5,7,21,27,29,43-ヘキサエン-9,31-ジオン
  • (1R,3S,11S,12S,13S,15R,16R,17S,19S,23R,25S,33S,34S,35S,37R,39R,41S)-3,13,15,25,35,37-hexahydroxy-11,33-bis[(2S,3R,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
Other name (3)：
  • スウィンホリドB
  • Swinholide B
  • 16-Demethylswinholide A
CAS registry number： 132943-68-1
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