70214-91-4 (1H-萘并[2,1-a]x吨-1-羧酸,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-十四氢-10-甲氧基-1,4a,6a,12b-四甲基-(1S,4aR,4bR,6aS,12aS,12bR,14aR)-,1H-Naphtho[2,1-a]xanthene-1-carboxylicacid,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-10-methoxy-1,4a,6a,12b-tetramethyl-,(1S,4aR,4bR,6aS,12aS,12bR,14aR)-)

CAS号:
70214-91-4
中文名称:
1H-萘并[2,1-a]x吨-1-羧酸,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-十四氢-10-甲氧基-1,4a,6a,12b-四甲基-(1S,4aR,4bR,6aS,12aS,12bR,14aR)-
英文名称:
1H-Naphtho[2,1-a]xanthene-1-carboxylicacid,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-10-methoxy-1,4a,6a,12b-tetramethyl-,(1S,4aR,4bR,6aS,12aS,12bR,14aR)-
分子式:
C27H38O4
分子量:
426.588228702545

1H-萘并[2,1-a]x吨-1-羧酸,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-十四氢-10-甲氧基-1,4a,6a,12b-四甲基-(1S,4aR,4bR,6aS,12aS,12bR,14aR)-(70214-91-4)名称与标识符

名称

英文别名:
1H-Naphtho[2,1-a]xanthene-1-carboxylicacid,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-10-methoxy-1,4a,6a,12b-tetramethyl-,(1S,4aR,4bR,6aS,12aS,12bR,14aR)-;(4S)-23-Methoxy-4,8-dimethyl-16,24-cyclo-D(17a)-homo-21-nor-17a-oxa-5α-chola-16,20(22),23-triene-4-carboxylic acid;1H-Naphtho[2,1-a]xanthene-1-carboxylicacid,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-10-methoxy-1,4a,6a,12b-tetr;16,24-Cyclo-D(17a)-homo-21-nor-17a-oxachola-16,20(22),23-triene-4-carboxylicacid, 23-methoxy-4,8-dimethyl-, (4b,5a)-;1H-Naphtho[2,1-a]xanthene-1-carboxylic acid,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-10-methoxy-1,4a,6a,12b-tetramethyl-,[1S-(1a,4aa,4bb,6aa,12ab,12ba,14ab)]-;Strongylophorin 1;Strongylophorine-1;(-)-Strongylophorin 1;

标识符

InChIKey:
JCXUKDWSYWEAAM-BKHKBBOWSA-N
Inchi:
1S/C27H38O4/c1-24-11-6-12-26(3,23(28)29)21(24)9-13-25(2)20(24)10-14-27(4)22(25)16-17-15-18(30-5)7-8-19(17)31-27/h7-8,15,20-22H,6,9-14,16H2,1-5H3,(H,28,29)/t20-,21-,22+,24-,25-,26+,27+/m1/s1
SMILES:
O1C2C([H])=C([H])C(=C([H])C=2C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](C(=O)O[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])OC([H])([H])[H]

1H-萘并[2,1-a]x吨-1-羧酸,2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-十四氢-10-甲氧基-1,4a,6a,12b-四甲基-(1S,4aR,4bR,6aS,12aS,12bR,14aR)-(70214-91-4)物化性质

实验特性

  • PSA : 55.76

计算特性

  • 精确分子量 : 426.27714
  • 氢键供体数量 : 1
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 2
  • 同位素质量 : 426.277
  • 重原子数量 : 31
  • 复杂度 : 737
  • 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) : 6.676
  • 拓扑分子极性表面积 : 55.8A^2