okadaic acid

Molecular Formula: C₄₄H₆₈O₁₃

InChI: InChI=1/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1/f/h48H

InChIKey: InChIKey=QNDVLZJODHBUFM-JOWSOXTJDU
SMILES: [H][C@]1(CC[C@@H](O)[C@]2(O1)O[C@@]([H])(CC(C)=C2)[C@H](C)\C=C\[C@@]3([H])CC[C@@]4(CC[C@@]5([H])O[C@]([H])([C@@H](O)C[C@H](C)[C@@]6([H])O[C@@]7(CCCCO7)CC[C@H]6C)C(=C)[C@@H](O)[C@]5([H])O4)O3)C[C@@](C)(O)C(O)=O

CAS number 78111-17-8

Names:
    okadaic acid
    (2R)-2-hydroxy-3-[(2S,6R,8S,11R)-11-hydroxy-2-[(E,2R)-4-[(1R,2'R,4S,6S,7S,9R)-7-hydroxy-9-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-8-methylidene-spiro[5,10-dioxabicyclo[4.4.0]decane-4,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methyl-propanoic acid

Registries:
    PubChem CID 446512
    Beilstein =4640246
    Beilstein =4900372
    Beilstein =5471989
    CAS 78111-17-8 (from NIST)
    ChEBI 7733
    PubChem ID 14840618