74220-07-8 (螺甾内酯,Spiro[17H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-17,2'(5'H)-furan]-3,5'(10H)-dione,3',4',6,7,8,9,11,12,13,14,15,16,20,21-tetradecahydro-10,13-dimethyl-,(2'S,6R,7R,8R,9S,10R,13S,14S,15S,16S)-)

CAS号:
74220-07-8
中文名称:
螺甾内酯
英文名称:
Spiro[17H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-17,2'(5'H)-furan]-3,5'(10H)-dione,3',4',6,7,8,9,11,12,13,14,15,16,20,21-tetradecahydro-10,13-dimethyl-,(2'S,6R,7R,8R,9S,10R,13S,14S,15S,16S)-
分子式:
C24H28O3
分子量:
364.477327346802

螺甾内酯(74220-07-8)名称与标识符

名称

中文别名:
螺甾内酯;螺利酮;
英文别名:
Spiro[17H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-17,2'(5'H)-furan]-3,5'(10H)-dione,3',4',6,7,8,9,11,12,13,14,15,16,20,21-tetradecahydro-10,13-dimethyl-,(2'S,6R,7R,8R,9S,10R,13S,14S,15S,16S)-;spirorenone;(6R,7R,8R,9S,10R,13S,14R,15S,16S,17S)-3',4',6,7,8,9,11,12,13,14,15,16,20,21-Tetradecahydro-10,13-dimethylspiro(17H-dicyclopropa(6,7:15,16)cyclopenta(A)phenanthrene-17,2'(5'H)-furan)-3(10H),5'-dione;Spiro(17H-dicyclopropa(6,7:15,16)cyclopenta(A)phenanthrene-17,2'(5'H)-furan)-3,5'(10H)-dione,3',4',6,7,8,9,11,12,13,14,15,16,20,21-tetradecahydro-10,13-dimethyl-,(6R-(6alpha,7alpha,8beta,9alpha,10beta,13beta,14alpha,15alpha,16alpha,17beta));74220-07-8;(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadeca-5,8-diene-15,5'-oxolane]-2',7-dione;Espirorenona;ZK-35973;UNII-B8TEV07170;NS00123950;Spirorenone [INN];Spiro(17H-dicyclopropa(6,7:15,16)cyclopenta(a)phenanthrene-17,2'(5'H)-furan)-3,5'(10H)-dione, 3',4',6,7,8,9,11,12,13,14,15,16,20,21-tetradecahydro-10,13-dimethyl-, (6R-(6alpha,7alpha,8beta,9alpha,10beta,13beta,14alpha,15alpha,16alpha,17beta))-;Q27274514;NZUIUYWHFPQZBH-HXCATZOESA-N;Espirorenona [INN-Spanish];EINECS 277-770-1;Spirorenonum [INN-Latin];CHEMBL2107584;B8TEV07170;Delta-1-MSp;Spirorenonum;DTXSID501024537;

标识符

InChIKey:
NZUIUYWHFPQZBH-HXCATZOESA-N
Inchi:
1S/C24H28O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h3,6,9,13-16,18,20-21H,4-5,7-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1
SMILES:
O1C(CC[C@@]21[C@@]1(C)CC[C@@H]3[C@]4(C=CC(C=C4[C@@H]4C[C@@H]4[C@H]3[C@@H]1[C@@H]1C[C@@H]12)=O)C)=O

螺甾内酯(74220-07-8)物化性质

实验特性

  • LogP : 4.08190
  • PSA : 43.37000

计算特性

  • 精确分子量 : 364.20400
  • 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 : 364.20384475g/mol
  • 重原子数量 : 27
  • 复杂度 : 869
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 10
  • 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) : 3.7
  • 拓扑分子极性表面积 : 43.4Ų