14-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-hydroxy-12-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione

• ChemBase编号: 110819
• 分子式: C35H61NO12
• 平均质量: 687.85834
• 单一同位素质量: 687.4193764
• SMILES: COC1CC(OC(C)C1O)OC1C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)CC2(CO2)C(=O)C(C)C(O)C(C)C(C)OC(=O)C1C
• Canonical SMILES: COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C(=O)C3(CC(C(C2C)OC2OC(C)CC(C2O)N(C)C)C)CO3)C)OC(C1O)C
• InChI: InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3
• InChIKey: RZPAKFUAFGMUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-hydroxy-12-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadecane-4,10-dione
• IUPAC传统名: oleandomycin
• 别名: OLEANDOMYCIN CHLOROFORM ADDUCT

登记号

• CAS号: 3922-90-5
• PubChem SID: 162096519
• PubChem CID: 4587

理论计算性质

• Acid pKa: 12.673328
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): 0.18664895
• LogD (pH = 7.4): 1.952015
• Log P: 2.9751384
• 摩尔折射率: 173.6925 cm^3
• 极化性: 70.79451 Å^3
• 极化表面积: 165.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05216462

MP Biomedicals Rare Chemical collection