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CAS | 78111-17-8 |
Structure | |
Description | Okadaic acid is a protein phosphatase (PP) inhibitor derived from the marine. |
Synonyms | 35-Demethyldinophysistoxin 1 |
IUPAC Name | (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-Hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid |
Molecular Weight | 805 |
Molecular Formula | C44H68O13 |
Canonical SMILES | CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O |
InChI | InChI=1S/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 |
InChI Key | QNDVLZJODHBUFM-WFXQOWMNSA-N |
Boiling Point | 672.95 °C |
Melting Point | 164-166 °C |
Purity | 95%+ |
Density | 1.0795 g/cm³ |
Solubility | Readily soluble in many organic solvents |
Complexity | 1520 |
Covalently-Bonded Unit Count | 1 |
Defined Atom Stereocenter Count | 17 |
Exact Mass | 804.46599222 |
Heavy Atom Count | 57 |
Isomeric SMILES | C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O |
Monoisotopic Mass | 804.46599222 |
Physical State | Powder |
Refractive Index | n20/D 1.594 (lit.) |
Storage Conditions | Solution: -20°C for 2 years |
Topological Polar Surface Area | 183 Ų |
For Research Use Only. Not for use in diagnostic or therapeutic procedures.