ethyl 2-[2-({[(2R,5Z,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-hydroxy-3-phenylpropanoate

• ChemBase编号: 190194
• 分子式: C34H46N2O7
• 平均质量: 594.73824
• 单一同位素质量: 594.33050182
• SMILES: [C@]12([C@](CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)NC(C(=O)OCC)C(c4ccccc4)O)/CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: CCOC(=O)C(C(c1ccccc1)O)NC(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C34H46N2O7/c1-5-42-31(40)29(30(39)22-9-7-6-8-10-22)35-28(38)20-43-36-24-13-16-32(3)23(19-24)11-12-25-26(32)14-17-33(4)27(25)15-18-34(33,41)21(2)37/h6-10,19,25-27,29-30,39,41H,5,11-18,20H2,1-4H3,(H,35,38)/b36-24-/t25?,26?,27?,29?,30?,32-,33-,34-/m0/s1
• InChIKey: SRHRAKCMPZLJBZ-GUJWPFJISA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-({[(2R,5Z,14R,15S)-14-acetyl-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-hydroxy-3-phenylpropanoate
• IUPAC传统名: ethyl 2-[2-({[(2R,5Z,14R,15S)-14-acetyl-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-hydroxy-3-phenylpropanoate

登记号

• PubChem SID: 164246104
• PubChem CID: 16397454

理论计算性质

• Acid pKa: 11.75866
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.9648416
• LogD (pH = 7.4): 3.9700325
• Log P: 3.9701164
• 摩尔折射率: 161.1355 cm^3
• 极化性: 63.464 Å^3
• 极化表面积: 134.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

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