35319-91-6 ((Nsc15488)

快速询单

结构式：

Nsc15488MOL文件

CAS号：

35319-91-6

英文名称：

Nsc15488

分子式：

C₂₉H₄₆O₄

分子量：

458.673149585724

植物源：

知母

Nsc15488(35319-91-6)名称与标识符

名称

英文别名：

Nsc15488;sarsasapogenin acetate;(25RS)-25,26-dihydroxycholecaciferol;25,26-dihydroxycholecalciferol;25,26-Dihydroxyvitamin D3;3-O-acetylsarsasapogenin;Solamargin;SOLAMERGINE;DTXSID501314421;35319-91-6;Spirostan-3-ol, 3-acetate, (3beta,5beta,25S)-;SCHEMBL2313290;(25S)-5.BETA.-SPIROSTAN-3.BETA.-OL ACETATE;NSC-40898;(25S)-5beta-Spirostan-3beta-ol acetate;Spirostan-3-ol, acetate, (3beta,5beta,25S)-;SPIROSTAN-3-OL, ACETATE, (3.BETA.,5.BETA.,25S)-;1R3046UH5L;UNII-1R3046UH5L;Sarsasapogenin acetate [MI];SPIROSTAN-3-OL, 3-ACETATE, (3.BETA.,5.BETA.,25S)-;[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate;

标识符

InChIKey：

LVRAKYNQYKVPIK-ZVTQFVCFSA-N

Inchi：

1S/C29H46O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h17-18,20-26H,6-16H2,1-5H3/t17-,18-,20+,21-,22+,23-,24-,25-,26-,27-,28-,29+/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]4C[C@H](CC[C@]4(C)[C@H]3CC[C@@]12C)OC(C)=O

Nsc15488(35319-91-6)物化性质

实验特性

LogP : 6.36460
PSA : 44.76000
折射率 : 1.539
沸点 : 527.5ºC at 760 mmHg
熔点 : 142 - 144 °C
闪点 : 221.8°C
密度 : 1.11g/cm3

计算特性

精确分子量 : 458.34000
氢键供体数量 : 0
氢键受体数量 : 4
可旋转化学键数量 : 2
同位素质量 : 458.34
重原子数量 : 33
复杂度 : 797
同位素原子数量 : 0
确定原子立构中心数量 : 12
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） : 7.1
拓扑分子极性表面积 : 44.8A^2

Nsc15488(35319-91-6)相关文献

1. Steroidal N-nitro-amines. Part 2. Denitroamination of steroidal 12β-, 17β-, 20β-, and 23R-nitro-amines
Cosme G. Francisco,Raimundo Freire,Rosendo Hernández,Daniel Melián,José A. Salazar,Ernesto Suárez J. Chem. Soc. Perkin Trans. 1 1983 297
2. The structure of the steroidal bromosapogenins
R. K. Callow,V. H. T. James,Olga Kennard,J. E. Page,Patricia N. Paton,L. Riva di Sanseverino J. Chem. Soc. C 1966 288
3. Studies in the synthesis of cortisone. Part XII. Improvements in the conversion of sapogenins into pregnan-20-ones
A. F. B. Cameron,R. M. Evans,J. C. Hamlet,J. S. Hunt,P. G. Jones,A. G. Long J. Chem. Soc. 1955 2807
4. Studies in the synthesis of cortisone. Part XI. Infrared absorption of alkoxy- and acetoxy-steroids
J. E. Page J. Chem. Soc. 1955 2017
5. 89. Sapogenins. Part II. Sarsasapogenin and smilagenin
Stanley N. Farmer,George A. R. Kon J. Chem. Soc. 1937 414
6. 903. The stereochemistry of the side-chain of the steroidal sapogenins : configuration at C(22) of normal and iso-sapogenins
R. K. Callow,P. N. Massy-Beresford J. Chem. Soc. 1957 4482
7. 303. Sapogenins. Part I. The sapogenins of sarsaparilla root
F. A. Askew,S. N. Farmer,G. A. R. Kon J. Chem. Soc. 1936 1399
8. Studies in the synthesis of cortisone. Part IX. Infra-red absorption of polymorphic steroids and steroidal sapogenins
D. H. W. Dickson,J. E. Page,D. Rogers J. Chem. Soc. 1955 443
9. Obituary notices: William Joseph Elford, 1900–1952; George Armand Robert Kon, 1892–1951; J. R. Park, 1902–1952
James Walker,R. P. Linstead,F. E. Simon J. Chem. Soc. 1952 4549
10. Formula index
J. Chem. Soc. 1936 1899