(3S,4R,5R)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
(3S,4R,5R)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide · CAS 18751-99-0
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (3S,4R,5R)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
- CAS
- 18751-99-0
- CID
- 54694057
- IUPAC 名称
- (3S,4R,5R)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (3S,4R,5R)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
- CAS
- 18751-99-0
- CID
- 54694057
- IUPAC 名称
- (3S,4R,5R)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
分子属性
- 分子式
- C22H22N2O8
- 分子量
- 442.4 g/mol
- 精确质量
- 442.13761566 Da
- 单同位素质量
- 442.13761566 Da
- XLogP
- 2
- 极性表面积
- 171 Ų
- 氢键供体
- 5
- 氢键受体
- 9
- 可旋转键
- 3
- 重原子数
- 32
- 净电荷
- 0
- 结构复杂度
- 857
结构标识
- InChIKey
- DRKMHDAKULCOKQ-RCPOKICQSA-N
- SMILES
- CC1=C2C=CC=C(C2=C(C3=C1[C@H](OC3=O)[C@@H]4[C@@H](C(=C(C(=O)[C@@H]4O)C(=O)N)O)N(C)C)O)O
- InChI
- InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)/t13-,15+,18-,20+/m1/s1