methyl (2E)-2-[(2S,4S,5R,10S)-5-ethyl-10-hydroxy-12-methoxy-7,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),11,13,15-tetraen-4-yl]-3-methoxyprop-2-enoate

• ChemBase编号: 170853
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: c1ccc2c(c1OC)[C@@]1(C(=N2)[C@H]2N(CC1)C[C@@H]([C@H](C2)/C(=C\OC)/C(=O)OC)CC)O
• Canonical SMILES: CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CC[C@]1(C2=Nc2c1c(OC)ccc2)O)/C(=O)OC
• InChI: InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/b16-13+/t14-,15-,18-,23-/m0/s1
• InChIKey: RYENLSMHLCNXJT-ZHOKILCHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2E)-2-[(2S,4S,5R,10S)-5-ethyl-10-hydroxy-12-methoxy-7,17-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(17),11,13,15-tetraen-4-yl]-3-methoxyprop-2-enoate
• IUPAC传统名: methyl (2E)-2-[(2S,4S,5R,10S)-5-ethyl-10-hydroxy-12-methoxy-7,17-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(17),11,13,15-tetraen-4-yl]-3-methoxyprop-2-enoate
• 别名: 7-Hydroxy Mitragynine; (αE,2S,3S,7aS,12bS)-3-Ethyl-1,2,3,4,6,7,7a,12b-octahydro-7a-hydroxy-8-methoxy-α-(methoxymethylene)indolo[2,3-a]quinolizine-2-acetic Acid Methyl Ester; (7α,16E,20β)-1,2,16,17-Tetradehydro-2,7-dihydro-7-hydroxy-9,17-dimethoxycorynan-16-carboxylic acid Methyl Ester; 7α-Hydroxy-7H-mitragynine; 9-Methoxycorynantheidine Hydroxyindolenine; Mitragynine Hydroxyindolenine

登记号

• CAS号: 174418-82-7
• PubChem SID: 164226763
• PubChem CID: 71749158

理论计算性质

• Acid pKa: 12.473693
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9340694
• LogD (pH = 7.4): 2.4871814
• Log P: 2.7483537
• 摩尔折射率: 115.3466 cm^3
• 极化性: 44.200966 Å^3
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H947910

A metabolite of Mitragynine as analgesic agents.

参考文献

• Gyand, E., et al.: Br. J. Pharmacol., 27, 514 (1966)
• Shellard, E., et al.: Planta Med., 34, 253 (1966)
• Takayama, H., et al.: Chem. Pharm. Bull., 52, 916 (1966)