36069-45-1 (孕-5-烯-3,16-二醇,20-[(2S,5S)-5-甲基-2-哌啶基],16-乙酸酯,(3b,16a,20S)-(9CI),Pregn-5-ene-3,16-diol,20-[(2S,5S)-5-methyl-2-piperidinyl]-, 16-acetate, (3b,16a,20S)- (9CI))

CAS号:
36069-45-1
中文名称:
孕-5-烯-3,16-二醇,20-[(2S,5S)-5-甲基-2-哌啶基],16-乙酸酯,(3b,16a,20S)-(9CI)
英文名称:
Pregn-5-ene-3,16-diol,20-[(2S,5S)-5-methyl-2-piperidinyl]-, 16-acetate, (3b,16a,20S)- (9CI)
分子式:
C29H47NO3
分子量:
457.688389062881

孕-5-烯-3,16-二醇,20-[(2S,5S)-5-甲基-2-哌啶基],16-乙酸酯,(3b,16a,20S)-(9CI)(36069-45-1)名称与标识符

名称

英文别名:
Pregn-5-ene-3,16-diol,20-[(2S,5S)-5-methyl-2-piperidinyl]-, 16-acetate, (3b,16a,20S)- (9CI);(3beta,16alpha,17beta)-3-Hydroxy-17-{(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl}androst-5-en-16-yl acetate;alkaloid Q;androst-5-ene-3,16-diol, 17-[(1S)-1-[(2S,5S)-5-methyl-2-piperidinyl]ethyl]-, 16-acetate, (3beta,16alpha,17beta)-;ZVYUDNWAHWVPPN-WGMPUXNISA-N;DTXSID30189650;PREGN-5-ENE-3,16-DIOL, 20-((2S,5S)-5-METHYL-2-PIPERIDINYL)-, 16-ACETATE, (3.BETA.,16.ALPHA.,20S)-;Veratraman-3,11-diol, 12,13-dihydro-, 11-acetate, (3beta,11alpha,12beta,13beta)-;Q6933852;Alkaloid Q, from veratrum californicum;36069-45-1;3-Hydroxy-20-(5-methyl-2-piperidinyl)pregn-5-en-16-yl acetate #;UNII-Q683N7457H;HSDB 3514;(22S,25S)-22,26-Epiminocholest-5-ene-3.beta.,16.alpha.-diol 16-acetate;SCHEMBL335841;Teinemine 16-acetate;MULDAMINE;[(3S,8S,9S,10R,13S,14S,16R,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate;Q683N7457H;

标识符

InChIKey:
ZVYUDNWAHWVPPN-WGMPUXNISA-N
Inchi:
1S/C29H47NO3/c1-17-6-9-25(30-16-17)18(2)27-26(33-19(3)31)15-24-22-8-7-20-14-21(32)10-12-28(20,4)23(22)11-13-29(24,27)5/h7,17-18,21-27,30,32H,6,8-16H2,1-5H3/t17-,18+,21-,22+,23-,24-,25-,26+,27-,28-,29-/m0/s1
SMILES:
O(C(C)=O)[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)[C@@H]1CC[C@H](C)CN1)O

孕-5-烯-3,16-二醇,20-[(2S,5S)-5-甲基-2-哌啶基],16-乙酸酯,(3b,16a,20S)-(9CI)(36069-45-1)物化性质

实验特性

  • PSA : 58.56
  • 折射率 : 1.6310 (estimate)
  • 沸点 : 564.13°C (rough estimate)
  • 熔点 : 210.5°C
  • 密度 : 1.0275 (rough estimate)

计算特性

  • 精确分子量 : 457.35581
  • 氢键供体数量 : 2
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 4
  • 同位素质量 : 457.35559436g/mol
  • 重原子数量 : 33
  • 复杂度 : 794
  • 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) : 5.7
  • 拓扑分子极性表面积 : 58.6Ų

孕-5-烯-3,16-二醇,20-[(2S,5S)-5-甲基-2-哌啶基],16-乙酸酯,(3b,16a,20S)-(9CI)(36069-45-1)相关文献