7642-58-2 ((7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one,(7r,8r,9s,10r,13s,14s,17s)-17-hydroxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one)

结构式：

(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-oneMOL文件

CAS号：

7642-58-2

中文名称：

(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

英文名称：

(7r,8r,9s,10r,13s,14s,17s)-17-hydroxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

分子式：

C₂₀H₃₀O₂

分子量：

302.451006412506

(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one(7642-58-2)名称与标识符

名称

中文别名：

(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;

英文别名：

(7r,8r,9s,10r,13s,14s,17s)-17-hydroxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;CHEMBL359619;7alpha-Methyltestosterone;U 14103;AC1L6LCQ;7a-methyl-testosterone;Isomer 201;CHEMBL359619; 7alpha-Methyltestosterone; U 14103; AC1L6LCQ; 7a-methyl-testosterone; Isomer 201;;NSC63577;7Alpha-Methyl-Testosterone;Androst-4-en-3-one, 17-hydroxy-7-methyl-, (7-alpha,17-beta)-;Androst-4-en-3-one, 17-hydroxy-7-methyl-, (7.alpha.,17.beta.)-;Q27115881;NSC-63577;UNII-K76V9O14LF;7-alpha-Methyltestosterone;SCHEMBL4916351;17beta-Hydroxy-7alpha-methylandrost-4-en-3-one;7642-58-2;7.alpha.-Methyltestosterone;Androst-4-en-3-one, 17-hydroxy-7-methyl-, (7alpha,17beta)-;BDBM50423527;CHEBI:34183;Testosterone, 7.alpha.-methyl-;7-.alpha.-methyltestosterone;U-14103;17-beta-hydroxy-7-alpha-methyl-androst-4-en-3-one;DTXSID30227248;17beta-hydroxy-7alpha-methyl-4-androsten -3-one;Androst-4-en-3-one, 17beta-hydroxy-7alpha-methyl-;Androst-4-en-3-one, 17.beta.-hydroxy-7.alpha.-methyl-;17-.beta.-hydroxy-7-.alpha.-methyl-androst-4-en-3-one;NSC 63577;K76V9O14LF;Testosterone, 7-alpha-methyl-;

标识符

InChIKey：

HZWZHWTZLZZBFF-UQYBFTDGSA-N

Inchi：

1S/C20H30O2/c1-12-10-13-11-14(21)6-8-19(13,2)16-7-9-20(3)15(18(12)16)4-5-17(20)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16+,17+,18+,19+,20+/m1/s1

SMILES：

O[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCC(C=C3C[C@@H](C)[C@@H]21)=O

(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one(7642-58-2)物化性质

实验特性

PSA : 37.3

计算特性

精确分子量 : 302.2247
氢键供体数量 : 1
氢键受体数量 : 2
可旋转化学键数量 : 0
同位素质量 : 302.224580195g/mol
重原子数量 : 22
复杂度 : 536
同位素原子数量 : 0
确定原子立构中心数量 : 7
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） : 3.6
拓扑分子极性表面积 : 37.3Å²

(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one(7642-58-2)相关文献

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3. Synthesis of 18-norandrosta-8,11,13-trienes from testosterone derivatives in methanoic acid
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8. 768. Modified steroid hormones. Part XVIII. The microbiological hydroxylation of 4-methyltestosterone with Rhizopus nigricans
D. N. Kirk,V. Petrow,M. H. Williamson J. Chem. Soc. 1960 3872
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