1,3-bis({[(9Z)-16-hydroxyoctadec-9-enoyl]oxy})propan-2-yl (9Z)-16-hydroxyoctadec-9-enoate

• ChemBase ID: 179142
• Molecular Formular: C57H104O9
• Molecular Mass: 933.43026
• Monoisotopic Mass: 932.76803491
• SMILES: C(OC(=O)CCCCCCC/C=C\CCCCCC(CC)O)C(OC(=O)CCCCCCC/C=C\CCCCCC(CC)O)COC(=O)CCCCCCC/C=C\CCCCCC(CC)O
• Canonical SMILES: CCC(CCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC(CC)O)COC(=O)CCCCCCC/C=C\CCCCCC(CC)O)O
• InChI: InChI=1S/C57H104O9/c1-4-51(58)43-37-31-25-19-13-7-10-16-22-28-34-40-46-55(61)64-49-54(66-57(63)48-42-36-30-24-18-12-9-15-21-27-33-39-45-53(60)6-3)50-65-56(62)47-41-35-29-23-17-11-8-14-20-26-32-38-44-52(59)5-2/h7-9,13-15,51-54,58-60H,4-6,10-12,16-50H2,1-3H3/b13-7-,14-8-,15-9-
• InChIKey: AHVSXRZCBLACAT-ZLUULJOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis({[(9Z)-16-hydroxyoctadec-9-enoyl]oxy})propan-2-yl (9Z)-16-hydroxyoctadec-9-enoate
• IUPAC Traditional name: 1,3-bis({[(9Z)-16-hydroxyoctadec-9-enoyl]oxy})propan-2-yl (9Z)-16-hydroxyoctadec-9-enoate
• Synonyms: Tri[(16-hydroxy)oleoyl]glycerol

Database IDs

• PubChem SID: 164235052
• PubChem CID: 71752788

CALCULATED PROPERTIES

• Acid pKa: 18.251219
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 16.345638
• LogD (pH = 7.4): 16.345638
• Log P: 16.345638
• Molar Refractivity: 277.2546 cm^3
• Polarizability: 109.14561 Å^3
• Polar Surface Area: 139.59 Å^2
• Rotatable Bonds: 53
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T795225

An isomeric analogue of Ricinolein: the main constituent of castor oil and is the triglyceride of ricinoleic acid.