3005-47-8 (3β-乙酰氧基-（5α）-麦角甾-7-烯,3beta-acetoxy-(5alpha)-ergost-7-ene)

快速询单

结构式：

3β-乙酰氧基-（5α）-麦角甾-7-烯MOL文件

CAS号：

3005-47-8

中文名称：

3β-乙酰氧基-（5α）-麦角甾-7-烯

英文名称：

3beta-acetoxy-(5alpha)-ergost-7-ene

分子式：

C₃₀H₅₀O₂

分子量：

442.716809749603

3β-乙酰氧基-（5α）-麦角甾-7-烯(3005-47-8)名称与标识符

名称

英文别名：

3beta-acetoxy-(5alpha)-ergost-7-ene;acetate of 7-ergostenol;Ergost-7-en-3beta-ylacetat;3005-47-8;UNII-GWP44F3843;Fungisterol acetate [MI];Ergost-7-en-3-yl acetate #;.GAMMA.-ERGOSTENOL ACETATE [MI];gamma-Ergostenol acetate;Q27279328;5.alpha.-Ergost-7-en-3.beta.-ol acetate;.GAMMA.-ERGOSTENOL ACETATE;GWP44F3843;Ergost-7-en-3-ol, acetate, (3beta,5alpha)-;5.alpha.-Ergost-7-en-3.beta.-ol, acetate;Ergost-7-en-3-ol, acetate, (3.beta.,5.alpha.)-;PDHBBLKLYCTOIR-WZMOOAEOSA-N;5alpha-Ergost-7-en-3beta-ol, acetate;gamma-Ergostenol acetate [MI];((3S,5S,9R,10S,13R,14R,17R)-17-((2R,5S)-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl) acetate;[(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;FUNGISTEROL ACETATE;

标识符

InChIKey：

PDHBBLKLYCTOIR-WZMOOAEOSA-N

Inchi：

1S/C30H50O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h11,19-21,23-24,26-28H,8-10,12-18H2,1-7H3/t20-,21+,23-,24-,26+,27-,28-,29-,30+/m0/s1

SMILES：

O(C(C)=O)[C@H]1CC[C@@]2(C)[C@H](C1)CC=C1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]21

3β-乙酰氧基-（5α）-麦角甾-7-烯(3005-47-8)物化性质

计算特性

精确分子量 : 442.381080833g/mol
氢键供体数量 : 0
氢键受体数量 : 2
可旋转化学键数量 : 7
同位素质量 : 442.381080833g/mol
重原子数量 : 32
复杂度 : 722
同位素原子数量 : 0
确定原子立构中心数量 : 9
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） : 9.1
拓扑分子极性表面积 : 26.3Å²

3β-乙酰氧基-（5α）-麦角甾-7-烯(3005-47-8)相关文献

1. 230. Studies in the sterol group. Part XV. The relationship between α- and β-ergostenol and their derived hydrocarbons
Alexander Lang Morrison,James Charles Edward Simpson J. Chem. Soc. 1932 1710
2. CXXII.—Studies in the sterol group. Part IV. The existence of isomeric ergosterols
Isidor Morris Heilbron,Wilfred Archibald Sexton,Frank Stuart Spring J. Chem. Soc. 1929 926
3. CCCLIII.—Studies in the sterol group. Part X. The relationship of the fully saturated derivatives of ergosterol and sitosterol
Frank Stuart Spring J. Chem. Soc. 1930 2664
4. 229. Studies in the sterol group. Part XIV. β-Ergostenol and its derivatives
Isidor Morris Heilbron,Donald Graham Wilkinson J. Chem. Soc. 1932 1708
5. 227. Studies in the sterol group. Part XII. The oxidation of α-ergostenol and its derivatives
Isidor Morris Heilbron,James Charles Edward Simpson,Donald Graham Wilkinson J. Chem. Soc. 1932 1699
6. CXXI.—Studies in the sterol group. Part III. The acetylation and catalytic hydrogenation of ergosterol
Isidor Morris Heilbron,Wilfred Archibald Sexton J. Chem. Soc. 1929 921
7. CCXC.—Studies in the sterol group. Part VI. Di-hydroergosterol and the formation of isomerides
Isidor Morris Heilbron,Frank Johnstone,Frank Stuart Spring J. Chem. Soc. 1929 2248
8. 85. Studies in the sterol group. Part XVII. The unsaturated centres in ergosterol
I. M. Heilbron,A. L. Morrison,J. C. E. Simpson J. Chem. Soc. 1933 302
9. 51. The application of the method of molecular rotation differences to steroids. Part VII. Olefinic unsaturation at the 8(9)-position
D. H. R. Barton,J. D. Cox J. Chem. Soc. 1949 214
10. The chemistry and biological activity of the Hyacinthaceae
Dulcie A. Mulholland,Sianne L. Schwikkard,Neil R. Crouch Nat. Prod. Rep. 2013 30 1165