岩茨烯A标准品 | 467-81-2
岩茨烯A标准品
Rehmannic acid
467-81-2
C35H52O5
552.78400
名称和标识符
InChIKey |
KCLIRHUTOPOHKJ-LSZVMECJSA-N |
Inchi |
InChI=1S/C35H52O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-25,27H,12-20H2,1-9H3,(H,38,39)/b21-10-/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1 |
SMILES |
CC=C(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C |
别名信息
- 英文别名 -
- Olean-12-en-28-oic acid, 22-beta-hydroxy-3-oxo-, 2-methylcrotonate, (Z)-
- olean-12-en-28-oic acid, 22-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-3-oxo-, methyl ester, (22beta)-
- Rehmannic acid
- Lantadene A
- [
"Lantadene A"
]
- HSDB 3503
- 9SK62WCU1W
- Olean-12-en-28-oic acid, 22beta-hydroxy-3-oxo-, 2-methylcrotonate, (Z)-
- Olean-12-en-28-oic acid, 22-((2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-, (22beta(Z))-
- FS-9303
- 22-beta-Angeloyloxyoleanolic acid
- AKOS040762278
- Rehmannicacid
- (22beta)-22-[[(2Z)-2-Methyl-1-oxo-2-buten-1-yl]oxy]-3-oxoolean-12-en-28-oic acid
- LANTADENE A
- 22-((2-Methyl-1-oxo-2-butenyl)oxy)-3-oxo-olean-12-en-28-oic acid, 22-beta(Z)-
- HY-N1521
- UNII-9SK62WCU1W
- 467-81-2
- CHEMBL510691
- OLEAN-12-EN-28-OIC ACID, 22-(((2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)-3-OXO-, (22.BETA.)-
- 22-((2-Methyl-1-oxo-2-butenyl)oxy)-3-oxo-olean-12-en-28-oic acid, (22beta)
- CS-0017064
- DTXSID401139272
- NS00094163
- Q27273075
物化性质
实验特性
LogP |
7.92970 |
PSA |
80.67000 |
沸点 |
626.3±55.0 °C at 760 mmHg |
蒸气压 |
0.0±3.9 mmHg at 25°C |
闪点 |
187.9±25.0 °C |
颜色与性状 |
Powder |
密度 |
1.1±0.1 g/cm3 |
计算特性
精确分子量 |
552.38100 |
氢键供体数量 |
1 |
氢键受体数量 |
5 |
可旋转化学键数量 |
4 |
同位素质量 |
552.38147475g/mol |
重原子数量 |
40 |
复杂度 |
1190 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
8 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
1 |
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) |
7.8 |
互变异构体数量 |
2 |
表面电荷 |
0 |
拓扑分子极性表面积 |
80.7Ų |
相关文献
-
1.
803. Triterpenoids. Part XXIII. The nature of lantadene A
D. H. R. Barton,P. de Mayo,J. C. Orr J. Chem. Soc. 1956 4160
-
2.
Triterpenoids. Part XIX. The constitution of lantadene B
D. H. R. Barton,P. de Mayo,E. W. Warnhoff,O. Jeger,G. W. Perold J. Chem. Soc. 1954 3689
-
3.
Triterpenoids. Part XVI. The constitution of rehmannic acid
D. H. R. Barton,P. de Mayo J. Chem. Soc. 1954 900
-
4.
Triterpenoids. Part XV. The constitution of icterogenin, a physiologically active triterpenoid
D. H. R. Barton,P. de Mayo J. Chem. Soc. 1954 887
-
5.
Index of subjects, 1956
J. Chem. Soc. 1956 5017
-
6.
The synthesis of non-steroidal anti-inflammatory drug (NSAID)–lantadene prodrugs as novel lung adenocarcinoma inhibitors via the inhibition of cyclooxygenase-2 (COX-2), cyclin D1 and TNF-α-induced NF-κB activation
Sharad Kumar Suthar,Hong Boon Lee,Manu Sharma RSC Adv. 2014 4 19283
-
7.
Index of subjects
Annu. Rep. Prog. Chem. 1956 53 454
-
8.
Index of subjects
Annu. Rep. Prog. Chem. 1954 51 431
-
9.
Antimycobacterial natural products
Brent R. Copp Nat. Prod. Rep. 2003 20 535
-
10.
Index of subjects, 1954
J. Chem. Soc. 1954 4743
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