11003-88-6 (Card-20(22)-烯醇化物,3-[(O-b-D-吡喃葡萄糖基-(1;4)-O-b-D-吡喃葡萄糖基-(1;4)-6-脱氧-3-O-甲基-b-D-吡喃半乳糖基)氧基]-14,16-二羟基-(3b,5b,16b)-(9CI),Card-20(22)-enolide,3-[(O-b-D-glucopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®4)-6-deoxy-3-O-methyl-b-D-galactopyranosyl)oxy]-14,16-dihydroxy-, (3b,5b,16b)- (9CI))

CAS号:
11003-88-6
中文名称:
Card-20(22)-烯醇化物,3-[(O-b-D-吡喃葡萄糖基-(1;4)-O-b-D-吡喃葡萄糖基-(1;4)-6-脱氧-3-O-甲基-b-D-吡喃半乳糖基)氧基]-14,16-二羟基-(3b,5b,16b)-(9CI)
英文名称:
Card-20(22)-enolide,3-[(O-b-D-glucopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®4)-6-deoxy-3-O-methyl-b-D-galactopyranosyl)oxy]-14,16-dihydroxy-, (3b,5b,16b)- (9CI)
分子式:
C42H66O19
分子量:
874.962055683136

Card-20(22)-烯醇化物,3-[(O-b-D-吡喃葡萄糖基-(1;4)-O-b-D-吡喃葡萄糖基-(1;4)-6-脱氧-3-O-甲基-b-D-吡喃半乳糖基)氧基]-14,16-二羟基-(3b,5b,16b)-(9CI)(11003-88-6)名称与标识符

名称

英文别名:
3-[3-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,1;3-[3-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;4)-6-deoxy-3-O-methyl-b-D-galactopyranosyl)oxy]-14,16-dihydroxy-, (3b,5b,16b)- (9CI);4)-O-b-D-glucopyranosyl-(1®AC1L48PG;BRN 0077953;Gitostin;LS-71264;11003-88-6;DTXSID40911449;3-{[Hexopyranosyl-(1->4)hexopyranosyl-(1->4)-6-deoxy-3-O-methylhexopyranosyl]oxy}-14,16-dihydroxycard-20(22)-enolide;4-18-00-02475 (Beilstein Handbook Reference);

标识符

InChIKey:
QCLOKNWFEAWYLG-UHFFFAOYSA-N
Inchi:
1S/C42H66O19/c1-17-34(60-38-32(51)30(49)35(25(15-44)59-38)61-37-31(50)29(48)28(47)24(14-43)58-37)36(54-4)33(52)39(56-17)57-20-7-9-40(2)19(12-20)5-6-22-21(40)8-10-41(3)27(18-11-26(46)55-16-18)23(45)13-42(22,41)53/h11,17,19-25,27-39,43-45,47-53H,5-10,12-16H2,1-4H3
SMILES:
OC12CC(C(C3=CC(=O)OC3)C1(C)CCC1C3(C)CCC(CC3CCC21)OC1C(C(C(C(C)O1)OC1C(C(C(C(CO)O1)OC1C(C(C(C(CO)O1)O)O)O)O)O)OC)O)O

Card-20(22)-烯醇化物,3-[(O-b-D-吡喃葡萄糖基-(1;4)-O-b-D-吡喃葡萄糖基-(1;4)-6-脱氧-3-O-甲基-b-D-吡喃半乳糖基)氧基]-14,16-二羟基-(3b,5b,16b)-(9CI)(11003-88-6)物化性质

实验特性

  • PSA : 293.21
  • 折射率 : 1.633
  • 沸点 : 1041.1°Cat760mmHg
  • 闪点 : 307.9°C
  • 密度 : 1.49

计算特性

  • 精确分子量 : 874.41988
  • 氢键供体数量 : 10
  • 氢键受体数量 : 19
  • 可旋转化学键数量 : 10
  • 同位素质量 : 874.42
  • 重原子数量 : 61
  • 复杂度 : 1600
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 24
  • 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) : _2.4
  • 拓扑分子极性表面积 : 293Ų