Dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate
Dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate · CAS 94088-85-4
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate
- CAS
- 94088-85-4
- CID
- 62305
- IUPAC 名称
- dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate
- CAS
- 94088-85-4
- CID
- 62305
- IUPAC 名称
- dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate
分子属性
- 分子式
- C22H20Ca2N2O8
- 分子量
- 520.6 g/mol
- 精确质量
- 520.0471473 Da
- 单同位素质量
- 520.0471473 Da
- XLogP
- 暂无
- 极性表面积
- 193 Ų
- 氢键供体
- 2
- 氢键受体
- 9
- 可旋转键
- 2
- 重原子数
- 34
- 净电荷
- 0
- 结构复杂度
- 956
结构标识
- InChIKey
- ZIHZIEZHQRIBEL-QFWOMMJSSA-K
- SMILES
- C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4[O-])[O-])O)[O-])C(=O)N)N(C)C)[O-].[Ca+2].[Ca+2]
- InChI
- InChI=1S/C22H23N2O8.2Ca/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;;/h4-7,10,14-15,17,25-26,30,32H,1-3H3,(H2,23,31);;/q-1;2*+2/p-3/t7-,10+,14+,15-,17-,22-;;/m0../s1