1,3-bis({[(9E,12R)-12-hydroxyoctadec-9-enoyl]oxy})propan-2-yl (9E,12R)-12-hydroxyoctadec-9-enoate

• ChemBase ID: 130497
• Molecular Formular: C57H104O9
• Molecular Mass: 933.43026
• Monoisotopic Mass: 932.76803491
• SMILES: O=C(CCCCCCC/C=C/C[C@H](O)CCCCCC)OCC(OC(=O)CCCCCCC/C=C/C[C@H](O)CCCCCC)COC(=O)CCCCCCC/C=C/C[C@H](O)CCCCCC
• Canonical SMILES: CCCCCC[C@H](C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C[C@@H](CCCCCC)O)COC(=O)CCCCCCC/C=C/C[C@@H](CCCCCC)O)O
• InChI: InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25+,35-26+,36-27+/t51-,52-,53-/m1/s1
• InChIKey: ZEMPKEQAKRGZGQ-ZGLPUVAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis({[(9E,12R)-12-hydroxyoctadec-9-enoyl]oxy})propan-2-yl (9E,12R)-12-hydroxyoctadec-9-enoate
• IUPAC Traditional name: 1,3-bis({[(9E,12R)-12-hydroxyoctadec-9-enoyl]oxy})propan-2-yl (9E,12R)-12-hydroxyoctadec-9-enoate
• Synonyms: Glycerin triricinoleate; Glycerol triricinoleate; Glyceryl triricinoleate; Ricinoleic acid triglyceride; Ricinoleic triglyceride; Triricinolein; Ricinolein

Database IDs

• CAS Number: 2540-54-7
• EC Number: 219-817-0
• PubChem SID: 162224776
• PubChem CID: 71308312; 11764524
• Chemspider ID: 9939216
• Wikipedia Title: Ricinolein

CALCULATED PROPERTIES

• Acid pKa: 18.401257
• 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