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

• ChemBase编号: 212849
• 分子式: C34H41N3O6
• 平均质量: 587.70584
• 单一同位素质量: 587.29953605
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)Cc3c4c([nH]c3)cc(cc4)O)/CC2)CCC2C1CC[C@]1(C2CC[C@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)NC(C(=O)O)Cc3c[nH]c4c3ccc(c4)O)/CC[C@]12C
• InChI: InChI=1S/C34H41N3O6/c1-4-34(42)14-11-27-25-7-5-21-16-22(9-12-32(21,2)26(25)10-13-33(27,34)3)37-43-19-30(39)36-29(31(40)41)15-20-18-35-28-17-23(38)6-8-24(20)28/h1,6,8,16-18,25-27,29,35,38,42H,5,7,9-15,19H2,2-3H3,(H,36,39)(H,40,41)/t25?,26?,27?,29?,32-,33-,34-/m0/s1
• InChIKey: CLJHTAZTBIYJPD-GPYYPFAKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268759
• PubChem CID: 16404701

理论计算性质

• Acid pKa: 3.8584497
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 2.4293084
• LogD (pH = 7.4): 0.9628727
• Log P: 3.6575372
• 摩尔折射率: 161.272 cm^3
• 极化性: 63.522835 Å^3
• 极化表面积: 144.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds