3,7-dihydroxy-3-[({4-methoxy-2-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-yl}oxy)carbonyl]-7-methyloctanoic acid

• ChemBase编号: 104840
• 分子式: C29H39NO9
• 平均质量: 545.62126
• 单一同位素质量: 545.26248183
• SMILES: COC1=CC23CCCN2CCc2cc4c(OCO4)cc2C3(C)C1OC(=O)C(O)(CCCC(C)(C)O)CC(=O)O
• Canonical SMILES: COC1=CC23C(C1OC(=O)C(CC(=O)O)(CCCC(O)(C)C)O)(C)c1cc4OCOc4cc1CCN3CCC2
• InChI: InChI=1S/C29H39NO9/c1-26(2,34)8-5-9-28(35,16-23(31)32)25(33)39-24-22(36-4)15-29-10-6-11-30(29)12-7-18-13-20-21(38-17-37-20)14-19(18)27(24,29)3/h13-15,24,34-35H,5-12,16-17H2,1-4H3,(H,31,32)
• InChIKey: DJIVDDPFKDEQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dihydroxy-3-[({4-methoxy-2-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-yl}oxy)carbonyl]-7-methyloctanoic acid
• IUPAC传统名: 3,7-dihydroxy-3-[({4-methoxy-2-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-yl}oxy)carbonyl]-7-methyloctanoic acid
• 别名: HOMOHARRINGTONINE

登记号

• CAS号: 26833-87-4
• PubChem SID: 162093055
• PubChem CID: 44134764

理论计算性质

• Acid pKa: 3.700196
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.5048446
• LogD (pH = 7.4): -0.5039881
• Log P: -0.5011123
• 摩尔折射率: 141.6487 cm^3
• 极化性: 55.626045 Å^3
• 极化表面积: 134.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 2-8°C
• RTECS编号: FK0260000

详细说明

MP Biomedicals - 02157386

Alkaloid from Cephalotaxus hainanensis .
Reported to possess anti-leukemic activity.

参考文献

• Mikolajczak, K.L. and Smith, C.R., J. Org. Chem. , 43 : 1762 (1978).