黄草次甙 | 630-64-8
黄草次甙
Card-20(22)-enolide,3-[(2,6-dideoxy-b-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-,(3b,5b)-
630-64-8
C29H42O9
534.63838
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:黄草次甙结构式
名称和标识符
MDL |
MFCD00079343 |
InChIKey |
QBILRDAMJUPXCX-AGAUEGNUSA-N |
Inchi |
InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1 |
SMILES |
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O |
别名信息
- 英文别名 -
- Card-20(22)-enolide,3-[(2,6-dideoxy-b-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-,(3b,5b)-
- ALLEOSIDE A
- HELVETICOSIDE(RG)
- ALLENOSIDE
- Alleoside
- Allioside A
- ERISIMIN
- erizimin
- ERYSIMIN
- ErysiMine
- erysimotoxin
- helveticoside
- helvetikosid
- AKOS032429833
- Strophanthidin 3-O-beta-D-digitoxoside
- (3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-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
- DTXSID001317694
- FS-6838
- C08869
- NS00093827
- (3beta,5beta)-3-((2,6-Dideoxy-beta-D -ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide
- EINECS 211-140-9
- (3S,5S,9S,10S,13R,14S,17R)-3-((2R,4S,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-5,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
- 52OAE3C457
- MolPort-002-529-245
- Strophanthidin digitoxoside
- Erizimin
- STROPHANTHIDIN 3.BETA.-DIGITOXOSIDE
- BRD-K07476834-001-01-0
- Strophanthidin-beta-D-digitoxosid [German]
- Helveticoside hydrate
- CARD-20(22)-ENOLIDE, 3-((2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-5,14-DIHYDROXY-19-OXO-, (3.BETA.,5.BETA.)-
- Deglucoerysimoside
- Strophanthidin-beta-D-digitoxosid
- (3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-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
- 630-64-8
- Helvetikosid
- Helvetikosid [German]
- AC1L9BSK
- CHEBI:5650
- Card-20(22)-enolide, 3-((2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3-beta,5-beta)-
- QBILRDAMJUPXCX-AGAUEGNUSA-N
- Erysimotoxin
- HELVETICOSIDE [MI]
- STOCK1N-57086
- UNII-52OAE3C457
- Helveticoside (Erisimin)
- Erysimin
- Strophanthidin 3-beta-digitoxoside
- Helveticoside
- Q27106852
- SCHEMBL892968
- Erysimisin
- Alleoside A
- Strophantidin 3?-digitoxoside
物化性质
实验特性
LogP |
1.77920 |
PSA |
142.75000 |
折射率 |
1.5500 (estimate) |
沸点 |
532.44°C (rough estimate) |
熔点 |
196-197 ºC |
闪点 |
240.263°C |
溶解度 |
Very 微溶 (0.22 g/L) (25 ºC), |
密度 |
1.36±0.1 g/cm3 (20 ºC 760 Torr), |
计算特性
精确分子量 |
534.28300 |
氢键供体数量 |
4 |
氢键受体数量 |
9 |
可旋转化学键数量 |
4 |
同位素质量 |
534.283 |
重原子数量 |
38 |
复杂度 |
1010 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
12 |
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) |
0.3 |
拓扑分子极性表面积 |
143A^2 |
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