639-96-3 (螺甾烷-3-酮（5b，25S）-,Spirostan-3-one, (5b,25S)-)

快速询单

结构式：

螺甾烷-3-酮（5b，25S）-MOL文件

CAS号：

639-96-3

中文名称：

螺甾烷-3-酮（5b，25S）-

英文名称：

Spirostan-3-one, (5b,25S)-

分子式：

C₂₇H₄₂O₃

分子量：

414.620588779449

螺甾烷-3-酮（5b，25S）-(639-96-3)名称与标识符

名称

英文别名：

Spirostan-3-one, (5b,25S)-;(25S)-5β-Spirostan-3-one;CTK2F3128;639-96-3;(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-Tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one;SCHEMBL15335262;

标识符

InChIKey：

CIBAPVLFORANSS-DSGYCFMMSA-N

Inchi：

1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17-,18+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1

SMILES：

O1[C@]2(CC[C@H](C)CO2)[C@@H](C)[C@H]2[C@@H]1C[C@H]1[C@@H]3CC[C@@H]4CC(CC[C@]4(C)[C@H]3CC[C@@]12C)=O

螺甾烷-3-酮（5b，25S）-(639-96-3)物化性质

实验特性

LogP : 6.00200
PSA : 35.53

计算特性

精确分子量 : 414.31356
氢键供体数量 : 0
氢键受体数量 : 3
可旋转化学键数量 : 0
同位素质量 : 414.31339520g/mol
重原子数量 : 30
复杂度 : 734
同位素原子数量 : 0
确定原子立构中心数量 : 11
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） : 6.1
拓扑分子极性表面积 : 35.5Å²

螺甾烷-3-酮（5b，25S）-(639-96-3)相关文献

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4. Introduction of the 11-oxo- and the 11α-hydroxy-group into ring C unsubstituted steroids. Part IX. The epoxides of Δ7 : 9(11)-5α-hydroxysapogenins
Carl Djerassi,A. J. Lemin,G. Rosenkranz,Franz Sondheimer J. Chem. Soc. 1954 2346
5. Regioselectivity of the reaction of 3-keto steroids with potassium superoxide
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9. Steroids: reactions and partial syntheses
A. B. Turner Nat. Prod. Rep. 1988 5 311
10. Studies in the synthesis of cortisone. Part VIII. A Wagner–Meerwein rearrangement involving rings C and D of the steroid nucleus
J. Elks,G. H. Phillipps,D. A. H. Taylor,L. J. Wyman J. Chem. Soc. 1954 1739