143051-94-9 (((25R)-3beta,17alpha-Dihydroxy-5alpha-spirostan-6-one 3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside)

CAS号:
143051-94-9
英文名称:
(25R)-3beta,17alpha-Dihydroxy-5alpha-spirostan-6-one 3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside
分子式:
C39H62O14
分子量:
754.901194095612
植物源:

(25R)-3beta,17alpha-Dihydroxy-5alpha-spirostan-6-one 3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside(143051-94-9)名称与标识符

名称

英文别名:
(25R)-3beta,17alpha-Dihydroxy-5alpha-spirostan-6-one 3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside;25(R)-3beta,17alpha-dihydroxy-5alpha-spirostan-6-one 3-O-alpha-L-rhamnopyranosyl-(1?2)-beta-D-glucopyranoside;AKOS040763833;143051-94-9;TS-10216;25(R)-3beta,17alpha-Dihydroxy-5alpha-spirostan-6-one 3-O-alpha-D-rhamnopyranosyl-(1-2)-beta-D-glucopyranoside;(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S)-16'-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-8'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icosan]-19'-one;(25R)-3??,17??-dihydroxy-5??- spirostan-6-one3-O-??-L- rhamnopyranosyl-(1??2)-??- D-glucopyranoside;(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one;

标识符

InChIKey:
YUEKLGTXAIEKQP-YEPAZZDDSA-N
Inchi:
1S/C39H62O14/c1-17-6-11-38(48-16-17)19(3)39(47)27(53-38)14-23-21-13-25(41)24-12-20(7-9-36(24,4)22(21)8-10-37(23,39)5)50-35-33(31(45)29(43)26(15-40)51-35)52-34-32(46)30(44)28(42)18(2)49-34/h17-24,26-35,40,42-47H,6-16H2,1-5H3/t17-,18+,19-,20+,21-,22+,23+,24-,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-,36-,37+,38-,39+/m1/s1
SMILES:
O1[C@]2(CC[C@@H](C)CO2)[C@@H](C)[C@@]2([C@@H]1C[C@H]1[C@@H]3CC([C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)=O)O

(25R)-3beta,17alpha-Dihydroxy-5alpha-spirostan-6-one 3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside(143051-94-9)物化性质

计算特性

  • 精确分子量 : 754.41395665Da
  • 氢键供体数量 : 7
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 5
  • 同位素质量 : 754.41395665Da
  • 重原子数量 : 53
  • 复杂度 : 1390
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 22
  • 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) : 0.9
  • 拓扑分子极性表面积 : 214Ų

(25R)-3beta,17alpha-Dihydroxy-5alpha-spirostan-6-one 3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside(143051-94-9)推荐厂家 更多厂家(5)