benzyl (4R)-4-[(2R)-2-[(2S)-2-{[(2S,3S,4R,5R,6S)-3-(acetyloxy)-6-(benzyloxy)-5-acetamido-2-(octadecylcarbamoyl)oxan-4-yl]oxy}propanamido]propanamido]-4-carbamoylbutanoate

• ChemBase编号: 182430
• 分子式: C53H81N5O12
• 平均质量: 980.23654
• 单一同位素质量: 979.58817306
• SMILES: [C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1NC(=O)C)OCc1ccccc1)C(=O)NCCCCCCCCCCCCCCCCCC)OC(=O)C)O[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CCC(=O)OCc1ccccc1)C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)O[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CCC(=O)OCc1ccccc1)C)C)NC(=O)C
• InChI: InChI=1S/C53H81N5O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-34-55-52(65)48-47(69-40(5)60)46(45(57-39(4)59)53(70-48)67-36-42-30-25-22-26-31-42)68-38(3)51(64)56-37(2)50(63)58-43(49(54)62)32-33-44(61)66-35-41-28-23-21-24-29-41/h21-26,28-31,37-38,43,45-48,53H,6-20,27,32-36H2,1-5H3,(H2,54,62)(H,55,65)(H,56,64)(H,57,59)(H,58,63)/t37-,38+,43-,45-,46-,47+,48+,53+/m1/s1
• InChIKey: UYDBJCWAOQKLSC-ADBHKHPQSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (4R)-4-[(2R)-2-[(2S)-2-{[(2S,3S,4R,5R,6S)-3-(acetyloxy)-6-(benzyloxy)-5-acetamido-2-(octadecylcarbamoyl)oxan-4-yl]oxy}propanamido]propanamido]-4-carbamoylbutanoate
• IUPAC传统名: benzyl (4R)-4-[(2R)-2-[(2S)-2-{[(2S,3S,4R,5R,6S)-3-(acetyloxy)-6-(benzyloxy)-5-acetamido-2-(octadecylcarbamoyl)oxan-4-yl]oxy}propanamido]propanamido]-4-carbamoylbutanoate

登记号

• PubChem SID: 164238340
• PubChem CID: 16395443

理论计算性质

• Acid pKa: 11.648335
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 7.2001286
• LogD (pH = 7.4): 7.200107
• Log P: 7.200129
• 摩尔折射率: 262.3327 cm^3
• 极化性: 104.40497 Å^3
• 极化表面积: 239.78 Å^2
• 可自由旋转的化学键: 37
• 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