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

• ChemBase编号: 179142
• 分子式: C57H104O9
• 平均质量: 933.43026
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1,3-bis({[(9Z)-16-hydroxyoctadec-9-enoyl]oxy})propan-2-yl (9Z)-16-hydroxyoctadec-9-enoate
• IUPAC传统名: 1,3-bis({[(9Z)-16-hydroxyoctadec-9-enoyl]oxy})propan-2-yl (9Z)-16-hydroxyoctadec-9-enoate
• 别名: Tri[(16-hydroxy)oleoyl]glycerol

登记号

• PubChem SID: 164235052
• PubChem CID: 71752788

理论计算性质

• Acid pKa: 18.251219
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 16.345638
• LogD (pH = 7.4): 16.345638
• Log P: 16.345638
• 摩尔折射率: 277.2546 cm^3
• 极化性: 109.14561 Å^3
• 极化表面积: 139.59 Å^2
• 可自由旋转的化学键: 53
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - T795225

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