(4S,5S,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

• ChemBase编号: 261843
• 分子式: C22H25ClN2O9
• 平均质量: 496.8949
• 单一同位素质量: 496.12485807
• SMILES: [C@]12(C([C@@H](C(=C(C2=O)C(=O)N)O)N(C)C)[C@H](C2C(=C1O)C(=O)c1c([C@]2(O)C)cccc1O)O)O.Cl
• Canonical SMILES: CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2(C1[C@@H](O)C1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C.Cl
• InChI: InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);1H/t12?,13?,14-,17-,21+,22-;/m0./s1
• InChIKey: UBDNTYUBJLXUNN-WOYDFFIASA-N

名称和登记号

名称

• IUPAC标准名: (4S,5S,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
• IUPAC传统名: (4S,5S,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide hydrochloride
• 别名: (4S,5S,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

登记号

• MDL号: MFCD12913007
• PubChem SID: 164317753
• PubChem CID: 54682937

理论计算性质

• Acid pKa: 0.24295226
• 质子受体: 10
• 质子供体: 7
• LogD (pH = 5.5): -5.5841894
• LogD (pH = 7.4): -7.485068
• Log P: -4.5983834
• 摩尔折射率: 115.3982 cm^3
• 极化性: 43.880726 Å^3
• 极化表面积: 201.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 211 - 213°C
• 疏水性(logP): 0.0

产品相关信息

• 纯度: 95%