1482-70-8 (6-溴己胺盐酸盐,Androstane-3,11,17-trione,(5a)-)

快速询单

结构式：

6-溴己胺盐酸盐MOL文件

CAS号：

1482-70-8

中文名称：

6-溴己胺盐酸盐

英文名称：

Androstane-3,11,17-trione,(5a)-

分子式：

C₁₉H₂₆O₃

分子量：

302.407946109772

6-溴己胺盐酸盐(1482-70-8)名称与标识符

名称

中文别名：

(5α)-雄烷-3,11,17-三酮;5-alpha-雄甾烷-3-11-17-三酮;6-溴己胺盐酸盐;

英文别名：

Androstane-3,11,17-trione,(5a)-;5-A-ANDROSTANE-3-11-17-TRIONE*CRYSTALLIN E;(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-trione;(5α)-Androstane-3,11,17-trione;5A-ANDROSTAN-3,11,17-TRIONE;5-ANDROSTANETRIONE;A-Androstane-3,11,17-trione;UNII-8O04U1K43M;5α-Androstane-3,11,17-trione;1482-70-8;(5alpha)-Androstane-3,11,17-trione;5alpha-Androstane-3,11,17-trione;Androstane-3,11,17-trione #;J-008457;(5S,8S,10S,13S)-10,13-Dimethyl-tetradecahydro-cyclopenta[a]phenanthrene-3,11,17-trione;VRHVOUYZPKSINF-XNTXBEAUSA-N;5.alpha.-Androstane-3,11,17-trione;CHEBI:34463;8O04U1K43M;CHEMBL3138083;5alpha-androstan-3,11,17-trione;Androstane-3,11,17-trione, (5.alpha.)-;(5a)-Androstane-3,11,17-trione;SCHEMBL13387025;Q27116086;DTXSID3036521;

标识符

InChIKey：

VRHVOUYZPKSINF-XNTXBEAUSA-N

Inchi：

1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,17H,3-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1

SMILES：

O=C1C[C@]2(C)C(CC[C@H]2[C@@H]2CC[C@H]3CC(CC[C@]3(C)[C@H]21)=O)=O

6-溴己胺盐酸盐(1482-70-8)物化性质

实验特性

LogP : 3.34630
PSA : 51.21000

计算特性

精确分子量 : 302.18800
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 : 302.18819469g/mol
重原子数量 : 22
复杂度 : 565
同位素原子数量 : 0
确定原子立构中心数量 : 6
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） : 2
拓扑分子极性表面积 : 51.2Å²

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6-溴己胺盐酸盐(1482-70-8)相关文献

1. Microbiological hydroxylation of steroids. Part VIII. The pattern of monohydroxylation of diketones and keto-alcohols derived from 5α-androstane with cultures of the fungus, Rhizopus nigricans
Virginia E. M. Chambers,William A. Denny,John M. Evans,Ewart R. H. Jones,Alexander Kasal,G. Denis Meakins,John Pragnell J. Chem. Soc. Perkin Trans. 1 1973 1500
2. Microbiological hydroxylation of steroids. Part II. Structural information and infrared spectrometry: carbonyl, perturbed methylene, and hydroxy-vibrations of steroidal ketones and alcohols
A. D. Boul,J. W. Blunt,J. W. Browne,V. Kumar,G. D. Meakins,J. T. Pinhey,V. E. M. Thomas J. Chem. Soc. C 1971 1130
3. Microbiological hydroxylation of steroids. Part IX. Hydroxylation of diketones and keto-alcohols derived from 5α-androstane with the fungi Rhizopus arrhizus and Rhizopus circinnans. Steroidal 18- and 19-proton magnetic resonance signals
Alan M. Bell,Ian M. Clark,William A. Denny,Ewart R. H. Jones,G. Denis Meakins,Wilhelm E. Müller,Eva E. Richards J. Chem. Soc. Perkin Trans. 1 1973 2131
4. Proton chemical shifts in NMR. Part 13.1 Proton chemical shifts in ketones and the magnetic anisotropy and electric field effect of the carbonyl group
Raymond J. Abraham,Nick J. Ainger J. Chem. Soc. Perkin Trans. 2 1999 441
5. Boar taint steroid derivatives for immunological studies. Synthesis of 11 α-hydroxy-5α-androst-16-en-3-one and its hemisuccinate
Alan B. Turner,Philip T. van Leersum J. Chem. Soc. Perkin Trans. 1 1988 1653
6. A broad-selective enzyme immunoassay for non-invasive stress assessment in African penguins (Spheniscus demersus) held in captivity
L. Anfossi,L. Ozella,F. Di Nardo,C. Giovannoli,C. Passini,L. Favaro,D. Pessani,E. Mostl,C. Baggiani Anal. Methods 2014 6 8222
7. Steroids and Walden inversion. Part LXIX. Substitution reactions of the 5α-androstan-11-ols
C. W. Shoppee,J. Nemorin J. Chem. Soc. Perkin Trans. 1 1973 542
8. Microbiological hydroxylation of steroids. Part VI. Hydroxylation of simple mono- and di-oxygenated 5α-androstanes and of 3-oxoestranes with the fungus Aspergillus ochraceus
A. M. Bell,J. W. Browne,W. A. Denny,Ewart R. H. Jones,A. Kasal,G. D. Meakins J. Chem. Soc. Perkin Trans. 1 1972 2930
9. A study of the Henbest reduction: the preparation of 3α-hydroxy-5α- and 3β-hydroxy-5β-steroids
P. A. Browne,D. N. Kirk J. Chem. Soc. C 1969 1653
10. Microbiological hydroxylation of steroids. Part I. Proton magnetic resonance spectra of ketones, alcohols, and acetates in the androstane, pregnane, and ?strane series
J. E. Bridgeman,P. C. Cherry,A. S. Clegg,J. M. Evans,Ewart R. H. Jones,A. Kasal,V. Kumar,G. D. Meakins,Y. Morisawa,E. E. Richards,P. D. Woodgate J. Chem. Soc. C 1970 250