2-hydroxy-3-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropanoic acid

• ChemBase ID: 105613
• Molecular Formular: C44H68O13
• Molecular Mass: 805.00292
• Monoisotopic Mass: 804.46599224
• SMILES: CC1CCC2(CCCCO2)OC1C(C)CC(O)C1OC2CCC3(CCC(O3)/C=C/C(C)C3CC(=CC4(OC(CCC4O)CC(C)(O)C(=O)O)O3)C)OC2C(O)C1=C
• Canonical SMILES: CC1=CC2(OC(C1)C(/C=C/C1CCC3(O1)CCC1C(O3)C(O)C(=C)C(O1)C(CC(C1OC3(CCCCO3)CCC1C)C)O)C)OC(CCC2O)CC(C(=O)O)(O)C
• 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)
• InChIKey: QNDVLZJODHBUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-hydroxy-3-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropanoic acid
• Synonyms: OKADAIC ACID FREE ACID

Database IDs

• CAS Number: 78111-17-8
• PubChem SID: 162092719
• PubChem CID: 5353844

CALCULATED PROPERTIES

• Acid pKa: 3.761946
• H Acceptors: 13
• H Donor: 5
• LogD (pH = 5.5): 3.3957899
• LogD (pH = 7.4): 1.855299
• Log P: 5.134746
• Molar Refractivity: 210.7806 cm^3
• Polarizability: 83.88593 Å^3
• Polar Surface Area: 182.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 164-166°C

Safety Information

• Storage Condition: 0°C, Store Under Nitrogen
• RTECS: AA8227800
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: I
• Australian Hazchem: 2XE
• Risk Statements: R:28
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02193514

Free Acid
Purity > 98%
Potent inhibitor of serine/threonine-specific protein phosphatases 1 and 2A (PP1 and PP2A) and of 2B at higher concentrations. Does not inhibit protein tyrosine phosphatases or kinases which have been tested.