(8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

• ChemBase编号: 126442
• 分子式: C26H27NO10
• 平均质量: 513.49328
• 单一同位素质量: 513.16349607
• SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]1C[C@@](Cc2c(c3c(c(c12)O)C(=O)c1c(C3=O)cccc1O)O)(C(=O)C)O)N)O
• Canonical SMILES: N[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C
• InChI: InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1
• InChIKey: XREUEWVEMYWFFA-CSKJXFQVSA-N

名称和登记号

名称

• IUPAC标准名: (8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
• IUPAC传统名: carminomycin
• 别名: Carminomycin; Carubicin

登记号

• CAS号: 39472-31-6
• PubChem SID: 162220776
• PubChem CID: 443831
• Chemspider ID: 391926
• 维基百科标题: Carubicin

理论计算性质

• Acid pKa: 8.801489
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -0.1141801
• LogD (pH = 7.4): 1.0787874
• Log P: 2.1299548
• 摩尔折射率: 128.4092 cm^3
• 极化性: 50.12665 Å^3
• 极化表面积: 196.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false