(1β,3β,8ξ,9ξ)-1-Acetoxy-3-{[(1R)-4-O-(6-deoxy-3-O-methylhexopyranosyl)hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide
(1β,3β,8ξ,9ξ)-1-Acetoxy-3-{[(1R)-4-O-(6-deoxy-3-O-methylhexopyranosyl)hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide Structure
Systematic / IUPAC Name: [(1R,3R,10S,13R,14S,17R)-3-[(2R)-5-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate
ID: Reference8164
Other Names: Card-20(22)-enolide, 1-(acetyloxy)-3-[[(1R)-4-O-(6-deoxy-3-O-methylhexopyranosyl)hexopyranosyl]oxy]-14-hydroxy-, (1β,3β,8ξ,9ξ)-
Formula: C38H58O15
Spectral Data
(1β,3β,8ξ,9ξ)-1-Acetoxy-3-{[(1R)-4-O-(6-deoxy-3-O-methylhexopyranosyl)hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion Lumos with ETD LBP FAIMS |
| No. of Spectral Trees | 1 |
| No. of Spectra | 155 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 8/22/2018 7:18:03 AM |
Identificators
| InChI | InChI=1S/C38H58O15/c1-17-28(42)33(47-5)31(45)35(49-17)53-32-25(15-39)52-34(30(44)29(32)43)51-21-13-20-6-7-24-23(37(20,4)26(14-21)50-18(2)40)8-10-36(3)22(9-11-38(24,36)46)19-12-27(41)48-16-19/h12,17,20-26,28-35,39,42-46H,6-11,13-16H2,1-5H3/t17?,20?,21-,22-,23?,24?,25?,26-,28?,29?,30?,31?,32?,33?,34-,35?,36-,37+,38+/m1/s1 |
| InChI Key | XWYDFNHNSVTJFP-CSVIMRPTSA-N |
| Canonical SMILES | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CC4CCC5C(C4(C(C3)OC(=O)C)C)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)CO)O)OC)O |
| CAS | |
| Splash | |
| Other Names | Card-20(22)-enolide, 1-(acetyloxy)-3-[[(1R)-4-O-(6-deoxy-3-O-methylhexopyranosyl)hexopyranosyl]oxy]-14-hydroxy-, (1β,3β,8ξ,9ξ)- |