10-{[4-amino-6-methyl-5-(oxan-2-yloxy)oxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

• ChemBase编号: 105798
• 分子式: C32H37NO12
• 平均质量: 627.63568
• 单一同位素质量: 627.23157563
• SMILES: COc1c2C(=O)c3c(O)c4c(CC(O)(CC4OC4CC(N)C(OC5CCCCO5)C(C)O4)C(=O)CO)c(O)c3C(=O)c2ccc1
• Canonical SMILES: OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)OC2CCCCO2)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
• InChI: InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3
• InChIKey: KMSKQZKKOZQFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-{[4-amino-6-methyl-5-(oxan-2-yloxy)oxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
• IUPAC传统名: 10-{[4-amino-6-methyl-5-(oxan-2-yloxy)oxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-9,10-dihydro-7H-tetracene-5,12-dione
• 别名: PIRARUBICIN

登记号

• CAS号: 72496-41-4
• PubChem SID: 162092969
• PubChem CID: 4844

理论计算性质

• Acid pKa: 9.478123
• 质子受体: 13
• 质子供体: 5
• LogD (pH = 5.5): 0.1203337
• LogD (pH = 7.4): 1.3603758
• Log P: 2.5154042
• 摩尔折射率: 157.3784 cm^3
• 极化性: 61.92432 Å^3
• 极化表面积: 204.3 Å^2
• 可自由旋转的化学键: 7
• 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: QI9296000