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
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)
15487-11-3
C30H44O10
564.66436
名称和标识符
InChIKey |
DPKLBEWKXLCUQW-MKFBFMIISA-N |
Inchi |
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 |
COC1[C@H](O)C(C)O[C@@H](O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C2COC(=O)C=2)C)C=O)C1O |
别名信息
- 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
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 |