15487-11-3 (Card-20(22)-烯醇化物,3-[(6-脱氧-3-O-甲基-b-D-吡喃葡萄糖基)氧基]-5,14-二羟基-19-氧代-,(3b,5b)-(9CI),Card-20(22)-enolide,3-[(6-deoxy-3-O-methyl-b-D-glucopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3b,5b)- (9CI))

CAS号:
15487-11-3
中文名称:
Card-20(22)-烯醇化物,3-[(6-脱氧-3-O-甲基-b-D-吡喃葡萄糖基)氧基]-5,14-二羟基-19-氧代-,(3b,5b)-(9CI)
英文名称:
Card-20(22)-enolide,3-[(6-deoxy-3-O-methyl-b-D-glucopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3b,5b)- (9CI)
分子式:
C30H44O10
分子量:
564.664370536804

Card-20(22)-烯醇化物,3-[(6-脱氧-3-O-甲基-b-D-吡喃葡萄糖基)氧基]-5,14-二羟基-19-氧代-,(3b,5b)-(9CI)(15487-11-3)名称与标识符

名称

英文别名:
Card-20(22)-enolide,3-[(6-deoxy-3-O-methyl-b-D-glucopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3b,5b)- (9CI);(3S,5S,10S,13R,14S,17R)-3-[(2R,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;3β-[(3-O-Methyl-6-deoxy-β-D-glucopyranosyl)oxy]-5,14-dihydroxy-19-oxo-5β-card-20(22)-enolide;3-[(6-Deoxy-3-O-methylhexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide;3-((6-Deoxy-3-O-methyl-beta-D-glucopyranosyl)oxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide (3beta,5beta)-;Strophothevoside;DTXSID20935087;5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-3-O-methyl-beta-D-glucopyranosyl)oxy)-5,14-dihydroxy-19-oxo-;15487-11-3;(3S,5S,10S,13R,14S,17R)-3-[(2R,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde;3beta-[(3-O-Methyl-6-deoxy-beta-D-glucopyranosyl)oxy]-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide;Card-20(22)-enolide, 3-((6-deoxy-3-O-methyl-beta-D-glucopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-;BRN 5684614;

标识符

InChIKey:
DPKLBEWKXLCUQW-MKFBFMIISA-N
Inchi:
1S/C30H44O10/c1-16-23(33)25(37-3)24(34)26(39-16)40-18-4-9-28(15-31)20-5-8-27(2)19(17-12-22(32)38-14-17)7-11-30(27,36)21(20)6-10-29(28,35)13-18/h12,15-16,18-21,23-26,33-36H,4-11,13-14H2,1-3H3/t16?,18-,19+,20?,21?,23+,24?,25?,26-,27+,28-,29-,30-/m0/s1
SMILES:
O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)CCC1[C@@]3(C=O)CC[C@@H](C[C@]3(CCC21)O)O[C@H]1C(C([C@@H](C(C)O1)O)OC)O

Card-20(22)-烯醇化物,3-[(6-脱氧-3-O-甲基-b-D-吡喃葡萄糖基)氧基]-5,14-二羟基-19-氧代-,(3b,5b)-(9CI)(15487-11-3)物化性质

计算特性

  • 精确分子量 : 564.29344760g/mol
  • 氢键供体数量 : 4
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 5
  • 同位素质量 : 564.29344760g/mol
  • 重原子数量 : 40
  • 复杂度 : 1060
  • 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 : 5
  • 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) : -0.1
  • 拓扑分子极性表面积 : 152Ų