2-(4-{2-[(2R,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)-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 211445
• 分子式: C36H44N2O8
• 平均质量: 632.74316
• 单一同位素质量: 632.30976638
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C36H44N2O8/c1-34-14-11-23(39)18-22(34)7-8-25-26(34)12-15-35(2)27(25)13-16-36(35,45)30(40)20-46-32(42)10-9-31(41)38-29(33(43)44)17-21-19-37-28-6-4-3-5-24(21)28/h3-6,18-19,25-27,29,37,45H,7-17,20H2,1-2H3,(H,38,41)(H,43,44)/t25?,26?,27?,29?,34-,35-,36-/m0/s1
• InChIKey: UKINYVGFZOXIDE-APUQVEFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[(2R,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)-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-(4-{2-[(2R,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)-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164267355
• PubChem CID: 16403873

理论计算性质

• Acid pKa: 3.86363
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.4277189
• LogD (pH = 7.4): 0.8364845
• Log P: 4.0684886
• 摩尔折射率: 168.8552 cm^3
• 极化性: 67.209816 Å^3
• 极化表面积: 162.86 Å^2
• 可自由旋转的化学键: 11
• 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