1,11(4H,5H)-萘二酮,2-乙酰基-4-(二甲氨基)-4a,5a,6,12a-四氢-3,5,6,10,12,12a-六羟基-6-甲基-(4S,4aR,5S,5aR,6S,12aS)- | 6986-98-7
1,11(4H,5H)-萘二酮,2-乙酰基-4-(二甲氨基)-4a,5a,6,12a-四氢-3,5,6,10,12,12a-六羟基-6-甲基-(4S,4aR,5S,5aR,6S,12aS)-
1,11(4H,5H)-Naphthacenedione,2-acetyl-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-,(4S,4aR,5S,5aR,6S,12aS)-
6986-98-7
C23H25NO9
459.445907354355
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:1,11(4H,5H)-萘二酮,2-乙酰基-4-(二甲氨基)-4a,5a,6,12a-四氢-3,5,6,10,12,12a-六羟基-6-甲基-(4S,4aR,5S,5aR,6S,12aS)-结构式
名称和标识符
InChIKey |
CXSLZLZWQICHIJ-UHFFFAOYSA-N |
Inchi |
1S/C23H25NO9/c1-8(25)11-18(28)16(24(3)4)15-19(29)14-13(21(31)23(15,33)20(11)30)17(27)12-9(22(14,2)32)6-5-7-10(12)26/h5-7,14-16,19,26,28-29,31-33H,1-4H3 |
SMILES |
C1(=O)C2(O)C(C(O)C3C(=C2O)C(=O)C2=C(C=CC=C2O)C3(O)C)C(N(C)C)C(O)=C1C(C)=O |
别名信息
- 英文别名 -
- 1,11(4H,5H)-Naphthacenedione,2-acetyl-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-,(4S,4aR,5S,5aR,6S,12aS)-
- 3-acetyl-1-(dimethylamino)-4,4a,6,7,11,12-hexahydroxy-11-methyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione
- 4,4a,5,5a,6,12a-Hexahydro-2-acetyl-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-naphthacenedione
- ADOT
- ADOT-7478
- PA-7478
- 1,11-Naphthacenedione, 4,4A,5,5A,6,12A-hexahydro-2-acetyl-4-(dimethylamino)-3,5,6,10,12,12A-hexahydroxy-6-methyl-
- Terramycin-x
- 3-acetyl-1-(dimethylamino)-4,4a,6,7,11,12-hexahydroxy-11-methyl-11,11a,12,12a-tetrahydrotetracene-2,5(1H,4aH)-dione
- DTXSID60990135
物化性质
实验特性
PSA |
128.74 |
折射率 |
1.645 |
沸点 |
750.4°Cat760mmHg |
闪点 |
407.6°C |
密度 |
1.63 |
计算特性
精确分子量 |
555.98204 |
氢键供体数量 |
6 |
氢键受体数量 |
10 |
可旋转化学键数量 |
2 |
同位素质量 |
459.152931 |
重原子数量 |
33 |
复杂度 |
1000 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
0 |
不确定原子立构中心数量 |
6 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
_1.3 |
拓扑分子极性表面积 |
176 |