(1S,2S,8ξ,9β,16α,17ξ)-1-(β-D-Glucopyranosyloxy)-2,16,20-trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholest-5-en-25-yl acetate
(1S,2S,8ξ,9β,16α,17ξ)-1-(β-D-Glucopyranosyloxy)-2,16,20-trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholest-5-en-25-yl acetate Structure
Systematic / IUPAC Name: [(6R)-6-[(2S,3S,9R,13R,14S,16R)-2,16-Dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
ID: Reference8235
Other Names: Estr-5-en-11-one, 17-[(1R)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxohexyl]-3-(β-D-glucopyranosyloxy)-2,16-dihydroxy-4,4,9,14-tetramethyl-, (2β,3α,8ξ,9β,10ξ,16α)-
Formula: C38H60O13
Spectral Data
(1S,2S,8ξ,9β,16α,17ξ)-1-(β-D-Glucopyranosyloxy)-2,16,20-trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholest-5-en-25-yl acetate 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 | 4 |
| No. of Spectra | 8197 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 10/12/2018 6:51:33 AM |
Identificators
| InChI | InChI=1S/C38H60O13/c1-18(40)51-33(2,3)13-12-25(43)38(9,48)30-22(42)15-35(6)24-11-10-19-20(37(24,8)26(44)16-36(30,35)7)14-21(41)31(34(19,4)5)50-32-29(47)28(46)27(45)23(17-39)49-32/h10,20-24,27-32,39,41-42,45-48H,11-17H2,1-9H3/t20?,21-,22+,23+,24?,27+,28-,29+,30?,31+,32-,35-,36+,37-,38-/m0/s1 |
| InChI Key | NRRXDXZXLJSBPH-QXOOQKBESA-N |
| Canonical SMILES | CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)C)O)O |
| CAS | |
| Splash | |
| Other Names | Estr-5-en-11-one, 17-[(1R)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxohexyl]-3-(β-D-glucopyranosyloxy)-2,16-dihydroxy-4,4,9,14-tetramethyl-, (2β,3α,8ξ,9β,10ξ,16α)- |