1474-71-1 (孕-5-烯-20-酮,3-羟基-16-甲基-(3b,16b)-,Pregn-5-en-20-one,3-hydroxy-16-methyl-, (3b,16b)-)

孕-5-烯-20-酮,3-羟基-16-甲基-(3b,16b)-(1474-71-1)名称与标识符

名称

英文别名:
Pregn-5-en-20-one,3-hydroxy-16-methyl-, (3b,16b)-;1-[(3S,8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;16-BETA-METHYLPREGNENOLONE;(3beta,16beta)-3-hydroxy-16-methylpregn-5-en-20-one;3B-HYDROXY-16B-METHYLPREGN-5-EN-20-ONE;5-PREGNEN-16-BETA-METHYL-3-BETA-OL-20-ONE;Methylpregnenolone, 16beta-;16-beta-Methyl-delta(sup 5)-pregnene-3-beta-ol-20-one;1-((3S,8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;Pregn-5-en-20-one, 3-beta-hydroxy-16-beta-methyl-;DTXSID80933120;3-beta-Hydroxy-16-beta-methylpregn-5-en-20-one;Pregn-5-en-20-one, 3-hydroxy-16-methyl-, (3-beta,16-beta)-;Pregn-5-en-20-one, 3-hydroxy-16-methyl-, (3beta,16beta)-;UQ5R8355MN;3-Hydroxy-16-methylpregn-5-en-20-one;1474-71-1;

标识符

InChIKey:
XXSFRYVGIQYVIQ-ORLXTKIQSA-N
Inchi:
1S/C22H34O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h5,13,16-20,24H,6-12H2,1-4H3/t13-,16-,17+,18-,19-,20+,21-,22-/m0/s1
SMILES:
O=C(C)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O

孕-5-烯-20-酮,3-羟基-16-甲基-(3b,16b)-(1474-71-1)物化性质

计算特性

  • 精确分子量 : 330.255880323g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 1
  • 同位素质量 : 330.255880323g/mol
  • 重原子数量 : 24
  • 复杂度 : 579
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 8
  • 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) : 4.7
  • 拓扑分子极性表面积 : 37.3Ų