uspto-grants-2014_08 · 10.6084/m9.figshare.5104873.v1 · US08802661B2
查看![methyl 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-(tert-butoxycarbonyl(methyl)amino)ethylcarbamoyl)-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)benzoate 分子结构式](/api/mol/67775632/svg/360x280.svg)
HCID67775632
methyl 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-(tert-butoxycarbonyl(methyl)amino)ethylcarbamoyl)-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)benzoate
methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl]-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]benzoate
C46H68N2O5729 g/mol
IDENTITY
结构与身份
- 标准SMILES
- C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(C)C(=O)OC(C)(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- InChIKey
- NCIYXORJWOJJJD-GFDIDPHBSA-N
- 分子式
- C46H68N2O5
- 平均分子量
- 729 g/mol
- 单同位素质量
- 728.51282327
COMPUTED
结构计算性质
- XLogP
- 10.8
- 极性表面积
- 84.9 Ų
- 氢键供体
- 1
- 氢键受体
- 5
- 可旋转键
- 10
- 重原子
- 53
- 形式电荷
- 0
- 复杂度
- 1,480
ALIASES
名称与别名
SCHEMBL9107490NCIYXORJWOJJJD-GFDIDPHBSA-Nmethyl 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2-(tert-butoxycarbonyl(methyl)amino)ethylcarbamoyl)-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)benzoate
REACTIONS
参与反应