2-[6-(4-{2-[(2R,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)hexanamido]-3-phenylpropanoic acid

• ChemBase编号: 212243
• 分子式: C40H54N2O9
• 平均质量: 706.86476
• 单一同位素质量: 706.38293132
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NC(C(=O)O)Cc3ccccc3)(CCC1[C@H]1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCCCCC(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C40H54N2O9/c1-38-19-16-28(43)24-27(38)12-13-29-30(38)17-20-39(2)31(29)18-21-40(39,50)33(44)25-51-36(47)15-14-34(45)41-22-8-4-7-11-35(46)42-32(37(48)49)23-26-9-5-3-6-10-26/h3,5-6,9-10,24,29-32,50H,4,7-8,11-23,25H2,1-2H3,(H,41,45)(H,42,46)(H,48,49)/t29-,30?,31?,32?,38+,39+,40+/m1/s1
• InChIKey: IDSULYHNJGZXKY-FMAIXWRXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(4-{2-[(2R,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)hexanamido]-3-phenylpropanoic acid
• IUPAC传统名: 2-[6-(4-{2-[(2R,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)hexanamido]-3-phenylpropanoic acid

登记号

• PubChem SID: 164268153
• PubChem CID: 16404341

理论计算性质

• Acid pKa: 4.130159
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 2.8942518
• LogD (pH = 7.4): 1.1995068
• Log P: 4.279255
• 摩尔折射率: 189.2286 cm^3
• 极化性: 74.30256 Å^3
• 极化表面积: 176.17 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds