3-{2-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]ethyl}-5-methoxy-1H-indole-2-carboxylic acid

• ChemBase编号: 211156
• 分子式: C34H43N3O6
• 平均质量: 589.72172
• 单一同位素质量: 589.31518611
• SMILES: c1([nH]c2c(c1CCNC(=O)CO/N=C\1/C=C3[C@@](C4C(C5[C@@]([C@](CC5)(O)C)(CC4)C)CC3)(C=C1)C)cc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CO/N=C/1\C=C[C@]3(C(=C1)CCC1C3CC[C@]3(C1CC[C@]3(C)O)C)C)c([nH]2)C(=O)O
• InChI: InChI=1S/C34H43N3O6/c1-32-13-9-21(17-20(32)5-7-24-26(32)10-14-33(2)27(24)11-15-34(33,3)41)37-43-19-29(38)35-16-12-23-25-18-22(42-4)6-8-28(25)36-30(23)31(39)40/h6,8-9,13,17-18,24,26-27,36,41H,5,7,10-12,14-16,19H2,1-4H3,(H,35,38)(H,39,40)/t24?,26?,27?,32-,33-,34-/m0/s1
• InChIKey: OAYWHZMJOWQING-FSAARPSJSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]ethyl}-5-methoxy-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-{2-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]ethyl}-5-methoxy-1H-indole-2-carboxylic acid

登记号

• PubChem SID: 164267066
• PubChem CID: 16403691

理论计算性质

• Acid pKa: 3.3296106
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.532109
• LogD (pH = 7.4): 1.1092403
• Log P: 3.5861113
• 摩尔折射率: 165.3198 cm^3
• 极化性: 64.430984 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

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