(3beta,4alpha)-3-羟基-24-亚甲基-9,19-环羊毛甾烷-28-酸 | 149252-87-9
(3beta,4alpha)-3-羟基-24-亚甲基-9,19-环羊毛甾烷-28-酸
9,19-Cyclolanostan-28-oicacid, 3-hydroxy-24-methylene-, (3b,4a)-
149252-87-9
C31H49O3-
469.71896
名称和标识符
InChIKey |
RLRGKMMFFVWPHT-XSHJEVGRSA-M |
Inchi |
InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/p-1/t21-,22?,23?,24?,25-,27-,28+,29-,30?,31?/m1/s1 |
SMILES |
CC(C(CC[C@H](C1CC[C@]2(C3CCC4[C@@]([C@@H](CCC54CC35CC[C@]12C)O)(C)C([O-])=O)C)C)=C)C |
别名信息
- 中文别名 -
- (3beta,4alpha)-3-羟基-24-亚甲基-9,19-环羊毛甾烷-28-酸
- (3BETA,4ALPHA)-3-羟基-24-亚甲基-9,19-环羊毛甾烷-28-酸
- 英文别名 -
- 9,19-Cyclolanostan-28-oicacid, 3-hydroxy-24-methylene-, (3b,4a)-
- 1-Dehydroxy-23-deoxojessic acid
- CPD-12867
- 3-Hydroxy-24-methylenecycloartan-28-oic acid
- [
"3-Hydroxy-24-methylenecycloartan-28-oic acid"
]
- (3beta,4alpha)-3-Hydroxy-24-methylene-9,19-cyclolanostan-28-oic acid
- C22116
- AKOS040763043
- 149252-87-9
- 9,19-cyclolanostan-28-oic acid, 3-hydroxy-24-methylene-, (3beta,4alpha)-
- FS-10399
- [(1R)-1,5-dimethyl-4-methylene-hexyl]-hydroxy-trimethyl-[?]carboxylic acid
- (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
- 1H,10H-Cyclopenta[a]cyclopropa[e]phenanthrene-6-carboxylic acid, 1-[(1R)-1,5-dimethyl-4-methylenehexyl]tetradecahydro-7-hydroxy-3a,6,12a-trimethyl-, (1R,3aS,3bS,5aR,6S,7S,9aR,10aS,12aR)-
- 4beta,14alpha-Dimethyl-5alpha-ergosta-9beta,19-cyclo-24(31)-en-3beta-hydroxy-4alpha-carboxylic acid
- 3beta-Hydroxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(24(1))-en-4alpha-carboxylate
- CHEMBL331318
- (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3.0^{3,8.0^{12,16]octadecane-7-carboxylic acid
物化性质
实验特性
LogP |
7.47960 |
PSA |
57.53000 |
沸点 |
574.2±33.0 °C at 760 mmHg |
蒸气压 |
0.0±3.6 mmHg at 25°C |
闪点 |
315.1±21.9 °C |
颜色与性状 |
Powder |
密度 |
1.1±0.1 g/cm3 |
计算特性
精确分子量 |
470.37600 |
氢键供体数量 |
2 |
氢键受体数量 |
3 |
可旋转化学键数量 |
6 |
同位素质量 |
470.37599545g/mol |
重原子数量 |
34 |
复杂度 |
878 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
10 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
9.6 |
拓扑分子极性表面积 |
57.5Ų |
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