uspto-grants-2014_09 · 10.6084/m9.figshare.5104873.v1 · US08846647B2
查看![4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-((2-(4-(tert-butyl)piperazin-1-yl)ethyl)amino)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid 分子结构式](/api/mol/86676647/svg/360x280.svg)
HCID86676647
4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-((2-(4-(tert-butyl)piperazin-1-yl)ethyl)amino)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(4-tert-butylpiperazin-1-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
C46H71N3O2698.1 g/mol
IDENTITY
结构与身份
- 标准SMILES
- C=C(C)[C@@H]1CC[C@]2(NCCN3CCN(C(C)(C)C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- InChIKey
- MJBQUCZMSRYBSQ-PIHDDTHSSA-N
- 分子式
- C46H71N3O2
- 平均分子量
- 698.1 g/mol
- 单同位素质量
- 697.55462852
COMPUTED
结构计算性质
- XLogP
- 8.2
- 极性表面积
- 55.8 Ų
- 氢键供体
- 2
- 氢键受体
- 5
- 可旋转键
- 8
- 重原子
- 51
- 形式电荷
- 0
- 复杂度
- 1,360
物化、安全与法规信息正在同步。
ALIASES
名称与别名
SCHEMBL14673268MJBQUCZMSRYBSQ-PIHDDTHSSA-N4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-((2-(4-(tert-butyl)piperazin-1-yl)ethyl)amino)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoic acid
REACTIONS
相关反应