methyl 4-hydroxy-1-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate

• ChemBase编号: 187169
• 分子式: C27H40N2O6
• 平均质量: 488.6163
• 单一同位素质量: 488.28863701
• SMILES: N1(C(C(=O)OC)CC(C1)O)C(=O)CON=C1C=C2[C@@](C3C(C4[C@](CC3)(C(CC4)O)C)CC2)(CC1)C
• Canonical SMILES: COC(=O)C1CC(CN1C(=O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C)O
• InChI: InChI=1S/C27H40N2O6/c1-26-10-8-17(28-35-15-24(32)29-14-18(30)13-22(29)25(33)34-3)12-16(26)4-5-19-20-6-7-23(31)27(20,2)11-9-21(19)26/h12,18-23,30-31H,4-11,13-15H2,1-3H3/t18?,19?,20?,21?,22?,23?,26-,27-/m0/s1
• InChIKey: RKYPLHATGRPXGA-CNKFITGLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-hydroxy-1-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl 4-hydroxy-1-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylate

登记号

• PubChem SID: 164243079
• PubChem CID: 71753109

理论计算性质

• Acid pKa: 14.788051
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9596664
• LogD (pH = 7.4): 1.9651202
• Log P: 1.9651902
• 摩尔折射率: 129.8919 cm^3
• 极化性: 51.25482 Å^3
• 极化表面积: 108.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

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