(3R)-7-[(2R)-butan-2-yl]-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-1,2,3,4-tetrahydroanthracen-1-one

• ChemBase编号: 3853
• 分子式: C24H30O7
• 平均质量: 430.4908
• 单一同位素质量: 430.1991533
• SMILES: CC[C@@H](C)c1c(O)c2c(O)c3c(C[C@H](CC3=O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)cc2cc1
• Canonical SMILES: CO[C@H](C(=O)[C@H]([C@H](O)C)O)[C@H]1CC(=O)c2c(C1)cc1c(c2O)c(O)c(cc1)[C@@H](CC)C
• InChI: InChI=1S/C24H30O7/c1-5-11(2)16-7-6-13-8-14-9-15(24(31-4)23(30)20(27)12(3)25)10-17(26)18(14)22(29)19(13)21(16)28/h6-8,11-12,15,20,24-25,27-29H,5,9-10H2,1-4H3/t11-,12-,15-,20+,24+/m1/s1
• InChIKey: XGORHSPGULYMCV-HHYQQTLHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-7-[(2R)-butan-2-yl]-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-1,2,3,4-tetrahydroanthracen-1-one
• IUPAC传统名: DXA
• 别名: DXA; 1,2-Hydro-1-Oxy-3,4-Hydro-3-(1-Methoxy-2-Oxy-3,4-Dihydroxypentyl)-8,9-Dihydroxy-7-(Sec-Butyl)-Anthracene

登记号

• PubChem SID: 46504902; 160967290
• PubChem CID: 5288133

理论计算性质

JChem

• Acid pKa: 8.872292
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 3.7150328
• LogD (pH = 7.4): 3.700894
• Log P: 3.7152157
• 摩尔折射率: 116.2216 cm^3
• 极化性: 46.08341 Å^3
• 极化表面积: 124.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.01
• LOG S: -3.53
• 溶解度: 1.27e-01 g/l

详细说明

DrugBank - DB04240

Drug information: experimental