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

• ChemBase编号: 193811
• 分子式: C22H24N2O8
• 平均质量: 444.43456
• 单一同位素质量: 444.15326574
• SMILES: [C@]12(C(=C3C(=O)c4c([C@@]([C@H]3C[C@H]2[C@@H](C(=C(C1=O)C(=O)N)O)N(C)C)(O)C)cccc4O)O)O
• Canonical SMILES: CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C
• InChI: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21-,22-/m0/s1
• InChIKey: OFVLGDICTFRJMM-GCFPGRGPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249721
• PubChem CID: 54676644

理论计算性质

• Acid pKa: -2.2437224
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -4.3970165
• LogD (pH = 7.4): -6.222226
• Log P: -3.5476153
• 摩尔折射率: 114.1883 cm^3
• 极化性: 43.205765 Å^3
• 极化表面积: 181.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds