2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-2-phenylacetic acid

• ChemBase编号: 201808
• 分子式: C31H39NO6
• 平均质量: 521.64446
• 单一同位素质量: 521.27773797
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NC(C(=O)O)c1ccccc1)C)C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C31H39NO6/c1-30-16-14-21(33)18-20(30)8-9-22-23-10-11-25(31(23,2)17-15-24(22)30)38-27(35)13-12-26(34)32-28(29(36)37)19-6-4-3-5-7-19/h3-7,18,22-25,28H,8-17H2,1-2H3,(H,32,34)(H,36,37)/t22?,23?,24?,25?,28?,30-,31-/m0/s1
• InChIKey: YSTHYYPRYHADNW-QCUSZSINSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-2-phenylacetic acid
• IUPAC传统名: (4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)(phenyl)acetic acid

登记号

• PubChem SID: 164257718
• PubChem CID: 16399935

理论计算性质

• Acid pKa: 3.4638927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4361963
• LogD (pH = 7.4): 1.0766987
• Log P: 4.462558
• 摩尔折射率: 141.636 cm^3
• 极化性: 55.782536 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 8
• 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