(3β,8ξ,9ξ,14ξ,16β)-16-Acetoxy-3-{[β-D-glucopyranosyl-(1->6)-α-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-lyxo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide
(3β,8ξ,9ξ,14ξ,16β)-16-Acetoxy-3-{[β-D-glucopyranosyl-(1->6)-α-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-lyxo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide Structure
Systematic / IUPAC Name: (3β,8ξ,9ξ,14ξ,16β)-16-Acetoxy-3-{[β-D-glucopyranosyl-(1->6)-α-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-lyxo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide
ID: Reference8066
Other Names: (1R,2S,7S,9aS,11aR)-3a-Hydroxy-7-{[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1-(5-oxo-2H-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate
Formula: C44H68O19
Spectral Data
(3β,8ξ,9ξ,14ξ,16β)-16-Acetoxy-3-{[β-D-glucopyranosyl-(1->6)-α-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-lyxo-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 | 162 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 6/13/2018 8:12:34 AM |
Identificators
| InChI | InChI=1S/C44H68O19/c1-19-39(63-41-38(53)36(51)34(49)29(62-41)18-57-40-37(52)35(50)33(48)28(16-45)61-40)26(55-5)14-31(58-19)60-23-8-10-42(3)22(13-23)6-7-25-24(42)9-11-43(4)32(21-12-30(47)56-17-21)27(59-20(2)46)15-44(25,43)54/h12,19,22-29,31-41,45,48-54H,6-11,13-18H2,1-5H3/t19-,22?,23+,24?,25?,26-,27+,28-,29-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41?,42+,43-,44?/m1/s1 |
| InChI Key | PKZLCDIEFSFXDK-DUFUQXSKSA-N |
| Canonical SMILES | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O |
| CAS | |
| Splash | |
| Other Names | (1R,2S,7S,9aS,11aR)-3a-Hydroxy-7-{[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1-(5-oxo-2H-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate |