1-(1,8-dihydroxy-3-methoxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-5-hydroxy-2-methoxy-7-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

• ChemBase编号: 305779
• 分子式: C38H32O15
• 平均质量: 728.65168
• 单一同位素质量: 728.17412032
• SMILES: c12c(C(=O)c3c(C1=O)cc(cc3O)C)c(cc(c2c1c(cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)C)OC)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2C(=O)c2c(C3=O)cc(cc2O)C)c2c(OC)cc3c(c2O)C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C38H32O15/c1-12-5-14-23(17(40)7-12)33(45)25-16(30(14)42)9-19(50-3)27(35(25)47)26-20(51-4)10-21(52-38-37(49)36(48)32(44)22(11-39)53-38)28-29(26)31(43)15-6-13(2)8-18(41)24(15)34(28)46/h5-10,22,32,36-41,44,47-49H,11H2,1-4H3/t22-,32-,36+,37-,38-/m1/s1
• InChIKey: XNVMNQWWYXIURB-HFMXYEJISA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,8-dihydroxy-3-methoxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-5-hydroxy-2-methoxy-7-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione
• IUPAC传统名: 1-(1,8-dihydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-5-hydroxy-2-methoxy-7-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione
• 别名: Torososide A

登记号

• CAS号: 165689-32-7

理论计算性质

• Acid pKa: 7.1358976
• 质子受体: 15
• 质子供体: 7
• LogD (pH = 5.5): 4.680663
• LogD (pH = 7.4): 4.1201286
• Log P: 4.6905627
• 摩尔折射率: 184.457 cm^3
• 极化性: 71.931046 Å^3
• 极化表面积: 246.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Orange powder