(2Z,11Z,13S,18R)-2-[(7Z,9S,14R)-9,14-dihydroxyhexadeca-7,15-dien-10,12-diyn-1-yl]-13,18-dihydroxyicosa-2,11,19-trien-14,16-diynal

• ChemBase ID: 304631
• Molecular Formular: C36H46O5
• Molecular Mass: 558.74744
• Monoisotopic Mass: 558.33452457
• SMILES: C=C[C@H](C#CC#C[C@H](/C=C\CCCCCCC/C=C(/CCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O)\C=O)O)O
• Canonical SMILES: O=C/C(=C\CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O)/CCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O
• InChI: InChI=1S/C36H46O5/c1-3-33(38)25-19-21-29-35(40)27-17-13-8-6-5-7-11-15-23-32(31-37)24-16-12-9-10-14-18-28-36(41)30-22-20-26-34(39)4-2/h3-4,17-18,23,27-28,31,33-36,38-41H,1-2,5-16,24H2/b27-17-,28-18-,32-23-/t33-,34-,35+,36+/m1/s1
• InChIKey: QREPKSAJUZBTJT-XZNGOXLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z,11Z,13S,18R)-2-[(7Z,9S,14R)-9,14-dihydroxyhexadeca-7,15-dien-10,12-diyn-1-yl]-13,18-dihydroxyicosa-2,11,19-trien-14,16-diynal
• IUPAC Traditional name: (2Z,11Z,13S,18R)-2-[(7Z,9S,14R)-9,14-dihydroxyhexadeca-7,15-dien-10,12-diyn-1-yl]-13,18-dihydroxyicosa-2,11,19-trien-14,16-diynal
• Synonyms: BBP00865

CALCULATED PROPERTIES

• Acid pKa: 12.724414
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 7.645538
• LogD (pH = 7.4): 7.645536
• Log P: 7.645538
• Molar Refractivity: 174.2406 cm^3
• Polarizability: 63.99523 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil