methyl 2-[2-({[(1S,2R,5E,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 209976
• 分子式: C33H43N3O5
• 平均质量: 561.71162
• 单一同位素质量: 561.32027149
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)OC)Cc3c[nH]c4c3cccc4)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C
• InChI: InChI=1S/C33H43N3O5/c1-32-14-12-22(17-21(32)8-9-24-25-10-11-29(37)33(25,2)15-13-26(24)32)36-41-19-30(38)35-28(31(39)40-3)16-20-18-34-27-7-5-4-6-23(20)27/h4-7,17-18,24-26,28-29,34,37H,8-16,19H2,1-3H3,(H,35,38)/b36-22+/t24-,25-,26-,28?,29+,32-,33-/m0/s1
• InChIKey: NPJVQQMSVNRXBF-QMEMKYJTSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-({[(1S,2R,5E,10R,11S,14R,15S)-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-(1H-indol-3-yl)propanoate
• IUPAC传统名: methyl 2-[2-({[(1S,2R,5E,10R,11S,14R,15S)-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-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164265886
• PubChem CID: 16403053

理论计算性质

• Acid pKa: 12.174142
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.5887685
• LogD (pH = 7.4): 4.595221
• Log P: 4.5953107
• 摩尔折射率: 156.5904 cm^3
• 极化性: 62.42269 Å^3
• 极化表面积: 113.01 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