anthracen-9-ylmethyl 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-methylpropanoate

• ChemBase ID: 105118
• Molecular Formular: C59H78O13
• Molecular Mass: 995.24282
• Monoisotopic Mass: 994.54424256
• SMILES: CC1CCC2(CCCCO2)OC1C(C)CC(O)C1OC2CCC3(CCC(O3)/C=C/C(C)C3CC(=CC4(OC(CCC4O)CC(C)(O)C(=O)OCc4c5ccccc5cc5c4cccc5)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)OCc1c2ccccc2cc2c1cccc2)(O)C
• InChI: InChI=1S/C59H78O13/c1-35-29-49(70-59(32-35)50(61)20-19-43(69-59)33-56(6,64)55(63)65-34-46-44-15-9-7-13-40(44)31-41-14-8-10-16-45(41)46)36(2)17-18-42-22-26-58(68-42)27-23-48-54(72-58)51(62)39(5)53(67-48)47(60)30-38(4)52-37(3)21-25-57(71-52)24-11-12-28-66-57/h7-10,13-18,31-32,36-38,42-43,47-54,60-62,64H,5,11-12,19-30,33-34H2,1-4,6H3
• InChIKey: CYUMRMFBSVYOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: anthracen-9-ylmethyl 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-methylpropanoate
• IUPAC Traditional name: anthracen-9-ylmethyl 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-methylpropanoate
• Synonyms: Okadaic acid, anthryl methyl ester; ANTHRYLMETHYL OKADAATE

Database IDs

• CAS Number: 157606-35-4
• PubChem SID: 162092087
• PubChem CID: 6116250

CALCULATED PROPERTIES

• Acid pKa: 12.374292
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): 8.984067
• LogD (pH = 7.4): 8.984062
• Log P: 8.984067
• Molar Refractivity: 273.0627 cm^3
• Polarizability: 110.46366 Å^3
• Polar Surface Area: 171.83 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Store Under Nitrogen

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02158867

Purity: >98% (HPLC)
A fluorescent derivative of okadaic acid used as a standard in okadaic acid analyis.

REFERENCES

• Lee, J.S., et al., Agric. Biol. Chem. , 51 : 877 (1987).