uspto-grants-2014_09 · 10.6084/m9.figshare.5104873.v1 · US08846647B2
查看![methyl 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-3a-thioureido-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/86676618/svg/360x280.svg)
HCID86676618
methyl 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-3a-thioureido-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)-3a-(carbamothioylamino)-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]benzoate
C38H54N2O2S602.9 g/mol
IDENTITY
结构与身份
- 标准SMILES
- C=C(C)[C@@H]1CC[C@]2(NC(N)=S)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
- AALUUVIRSDTERU-TVJWCRJGSA-N
- 分子式
- C38H54N2O2S
- 平均分子量
- 602.9 g/mol
- 单同位素质量
- 602.39060014
COMPUTED
结构计算性质
- XLogP
- 9.7
- 极性表面积
- 96.4 Ų
- 氢键供体
- 2
- 氢键受体
- 3
- 可旋转键
- 5
- 重原子
- 43
- 形式电荷
- 0
- 复杂度
- 1,200
ALIASES
名称与别名
SCHEMBL12697857AALUUVIRSDTERU-TVJWCRJGSA-Nmethyl 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-3a-thioureido-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
