3-[5-(hexadecanoyloxy)-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-hydroxy-2-methylpropanoic acid

• ChemBase ID: 105283
• Molecular Formular: C60H98O14
• Molecular Mass: 1043.41172
• Monoisotopic Mass: 1042.69565782
• SMILES: CCCCCCCCCCCCCCCC(=O)OC1CCC(CC(C)(O)C(=O)O)OC21OC(CC(=C2)C)C(C)/C=C/C1CCC2(CCC3OC(C(O)CC(C)C4OC5(CCCCO5)CCC4C)C(=C)C(O)C3O2)O1
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC1CCC(OC21OC(CC(=C2)C)C(/C=C/C1CCC2(O1)CCC1C(O2)C(O)C(=C)C(O1)C(CC(C1OC2(CCCCO2)CCC1C)C)O)C)CC(C(=O)O)(O)C
• InChI: InChI=1S/C60H98O14/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-23-51(62)69-50-27-26-46(39-57(7,66)56(64)65)71-60(50)38-40(2)36-49(72-60)41(3)24-25-45-29-33-59(70-45)34-30-48-55(74-59)52(63)44(6)54(68-48)47(61)37-43(5)53-42(4)28-32-58(73-53)31-21-22-35-67-58/h24-25,38,41-43,45-50,52-55,61,63,66H,6,8-23,26-37,39H2,1-5,7H3,(H,64,65)
• InChIKey: YEJWINKXQQBOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(hexadecanoyloxy)-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-hydroxy-2-methylpropanoic acid
• IUPAC Traditional name: 3-[5-(hexadecanoyloxy)-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-hydroxy-2-methylpropanoic acid
• Synonyms: 7-O-PALMITOYLOKADAIC ACID

Database IDs

• PubChem SID: 162105872
• PubChem CID: 71300189

CALCULATED PROPERTIES

• Acid pKa: 3.5717173
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): 10.13317
• LogD (pH = 7.4): 8.703098
• Log P: 12.0558
• Molar Refractivity: 284.372 cm^3
• Polarizability: 113.428505 Å^3
• Polar Surface Area: 188.9 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ~90-94%

DETAILS

MP Biomedicals - 02159644

Purity: ~90-94%