2-[2-({[(2R,5E,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 211356
• 分子式: C34H43N3O8
• 平均质量: 621.72052
• 单一同位素质量: 621.30501535
• SMILES: [C@]12([C@@](C(=O)CO)(CCC1C1C([C@@]3(C(=C/C(=N/OCC(=O)NC(C(=O)O)Cc4c[nH]c5c4cccc5)/CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=C/C(=N/OCC(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)/CC[C@]12C
• InChI: InChI=1S/C34H43N3O8/c1-32-11-9-21(37-45-18-29(41)36-26(31(42)43)13-19-16-35-25-6-4-3-5-22(19)25)14-20(32)7-8-23-24-10-12-34(44,28(40)17-38)33(24,2)15-27(39)30(23)32/h3-6,14,16,23-24,26-27,30,35,38-39,44H,7-13,15,17-18H2,1-2H3,(H,36,41)(H,42,43)/b37-21+/t23?,24?,26?,27?,30?,32-,33-,34-/m0/s1
• InChIKey: KLXRCIONDXDWCO-JGXPTPAQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(2R,5E,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-[2-({[(2R,5E,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164267266
• PubChem CID: 16403820

理论计算性质

• Acid pKa: 3.9957435
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): 0.69378906
• LogD (pH = 7.4): -0.8833252
• Log P: 1.8513451
• 摩尔折射率: 164.7915 cm^3
• 极化性: 65.36156 Å^3
• 极化表面积: 181.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds