(1S,3S)-3-acetyl-1,12-bis[(ethoxycarbonyl)oxy]-3,10-dihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-5-yl ethyl carbonate

• ChemBase编号: 178995
• 分子式: C29H28O14
• 平均质量: 600.52422
• 单一同位素质量: 600.14790558
• SMILES: c1ccc(c2c1C(=O)c1c(C2=O)c(c2c(c1OC(=O)OCC)C[C@](C[C@@H]2OC(=O)OCC)(C(=O)C)O)OC(=O)OCC)O
• Canonical SMILES: CCOC(=O)O[C@H]1C[C@@](O)(Cc2c1c(OC(=O)OCC)c1c(c2OC(=O)OCC)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C
• InChI: InChI=1S/C29H28O14/c1-5-38-26(34)41-17-12-29(37,13(4)30)11-15-19(17)25(43-28(36)40-7-3)21-20(24(15)42-27(35)39-6-2)22(32)14-9-8-10-16(31)18(14)23(21)33/h8-10,17,31,37H,5-7,11-12H2,1-4H3/t17-,29-/m0/s1
• InChIKey: CJCLTLJGYVYVPZ-ADKRDUOOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3S)-3-acetyl-1,12-bis[(ethoxycarbonyl)oxy]-3,10-dihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-5-yl ethyl carbonate
• IUPAC传统名: (1S,3S)-3-acetyl-1,12-bis[(ethoxycarbonyl)oxy]-3,10-dihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-5-yl ethyl carbonate
• 别名: (1S-cis)-3-Acetyl-1,2,3,4,6,11-hexahydro-3,10-dihydroxy-6,11-dioxo-1,5,12-naphthacenetriyl Carbonic Acid Triethyl Ester; 6,10,11-Triethylcarbonate-1-demethyl Daunomycinone

登记号

• CAS号: 67665-62-7
• PubChem SID: 164234905
• PubChem CID: 71752727

理论计算性质

• Acid pKa: 9.370482
• 质子受体: 11
• 质子供体: 2
• LogD (pH = 5.5): 4.6467137
• LogD (pH = 7.4): 4.642185
• Log P: 4.646772
• 摩尔折射率: 143.9639 cm^3
• 极化性: 56.13149 Å^3
• 极化表面积: 198.26 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Orange Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T776400

Daunomycinone (D193850) derivative.