3-{2-[2-({[(2R,5E,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]ethyl}-5-methoxy-1H-indole-2-carboxylic acid

• ChemBase编号: 190439
• 分子式: C35H43N3O6
• 平均质量: 601.73242
• 单一同位素质量: 601.31518611
• SMILES: c1([nH]c2c(c1CCNC(=O)CO/N=C\1/C=C3[C@@](C4C(C5[C@@](C(C#C)(CC5)O)(CC4)C)CC3)(CC1)C)cc(cc2)OC)C(=O)O
• Canonical SMILES: C[C@@]12CC/C(=N\OCC(=O)NCCc3c(C(=O)O)[nH]c4c3cc(OC)cc4)/C=C2CCC2C1CC[C@]1(C2CCC1(O)C#C)C
• InChI: InChI=1S/C35H43N3O6/c1-5-35(42)16-12-28-25-8-6-21-18-22(10-14-33(21,2)27(25)11-15-34(28,35)3)38-44-20-30(39)36-17-13-24-26-19-23(43-4)7-9-29(26)37-31(24)32(40)41/h1,7,9,18-19,25,27-28,37,42H,6,8,10-17,20H2,2-4H3,(H,36,39)(H,40,41)/b38-22+/t25?,27?,28?,33-,34-,35?/m0/s1
• InChIKey: JRUNXVYFOIYFBW-WLKCDYIZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-({[(2R,5E,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]ethyl}-5-methoxy-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-{2-[2-({[(2R,5E,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]ethyl}-5-methoxy-1H-indole-2-carboxylic acid

登记号

• PubChem SID: 164246349
• PubChem CID: 16397526

理论计算性质

• Acid pKa: 3.815131
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.4151416
• LogD (pH = 7.4): 0.98207384
• Log P: 3.6691818
• 摩尔折射率: 167.0581 cm^3
• 极化性: 65.4186 Å^3
• 极化表面积: 133.24 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: Rare Derivatives of Natural Compounds