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)-)

CAS号:
630-64-8
中文名称:
黄草次甙
英文名称:
Card-20(22)-enolide,3-[(2,6-dideoxy-b-D-ribo-hexopyranosyl)oxy]-5,14-dihydroxy-19-oxo-,(3b,5b)-
分子式:
C29H42O9
分子量:
534.63839006424
植物源:

黄草次甙(630-64-8)名称与标识符

名称

中文别名:
黄草次甙;七里香甙甲;灰白糖芥甙;葶苈甙;
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;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 [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;HELVETICOSIDE [MI];STOCK1N-57086;UNII-52OAE3C457;Helveticoside (Erisimin);Strophanthidin 3-beta-digitoxoside;Q27106852;SCHEMBL892968;Erysimisin;Strophantidin 3?-digitoxoside;CS-0928296;3-beta-5,14-trihydroxy-19-oxo-5-beta-card-20(22)-enolid-3-digitoxoside /OD/ K-Strophanthidin-3-digitoxoside /OD/ erysimin;(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;(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;Card-20(22)-enolide, 3-((2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-;HY-N12520;STROPHANTHIDIN 3BETA-DIGITOXOSIDE;

标识符

MDL:
MFCD00079343
InChIKey:
QBILRDAMJUPXCX-AGAUEGNUSA-N
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:
O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)CC[C@@H]1[C@@]3(C=O)CC[C@@H](C[C@]3(CC[C@@H]21)O)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O)O

黄草次甙(630-64-8)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

黄草次甙(630-64-8)安全信息

黄草次甙(630-64-8)国际标准相关数据

EINECS:
211-140-9