1,5-diheptadecyl (2R)-2-[(2R)-2-[(2S)-2-{[(2S,3R,4R,5S,6R)-2-(benzyloxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]pentanedioate

• ChemBase编号: 182231
• 分子式: C60H105N3O12
• 平均质量: 1060.4886
• 单一同位素质量: 1059.76982582
• SMILES: [C@H]1([C@H]([C@H](O[C@@H]([C@H]1O)CO)OCc1ccccc1)NC(=O)C)O[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)OCCCCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCCCCC)C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCOC(=O)CC[C@H](C(=O)OCCCCCCCCCCCCCCCCC)NC(=O)[C@H](NC(=O)[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H]([C@@H]1NC(=O)C)OCc1ccccc1)C)C
• InChI: InChI=1S/C60H105N3O12/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-43-71-53(66)42-41-51(59(70)72-44-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)63-57(68)47(3)61-58(69)48(4)74-56-54(62-49(5)65)60(75-52(45-64)55(56)67)73-46-50-39-35-34-36-40-50/h34-36,39-40,47-48,51-52,54-56,60,64,67H,6-33,37-38,41-46H2,1-5H3,(H,61,69)(H,62,65)(H,63,68)/t47-,48+,51-,52-,54-,55-,56-,60+/m1/s1
• InChIKey: LLOQKXJUMRHOKQ-RKIVKHRJSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-diheptadecyl (2R)-2-[(2R)-2-[(2S)-2-{[(2S,3R,4R,5S,6R)-2-(benzyloxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]pentanedioate
• IUPAC传统名: 1,5-diheptadecyl (2R)-2-[(2R)-2-[(2S)-2-{[(2S,3R,4R,5S,6R)-2-(benzyloxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]pentanedioate

登记号

• PubChem SID: 164238141
• PubChem CID: 16395393

理论计算性质

• Acid pKa: 11.640119
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 12.909081
• LogD (pH = 7.4): 12.90906
• Log P: 12.909082
• 摩尔折射率: 294.0148 cm^3
• 极化性: 117.53178 Å^3
• 极化表面积: 208.05 Å^2
• 可自由旋转的化学键: 49
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: *D-isomer
• 分类: Rare Derivatives of Natural Compounds