(1S,2S,8ξ,9β,16α,17ξ)-2,16,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholesta-5,25-dien-1-yl β-D-glucopyranoside
(1S,2S,8ξ,9β,16α,17ξ)-2,16,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholesta-5,25-dien-1-yl β-D-glucopyranoside Structure
Systematic / IUPAC Name: (2S,3S,9R,13R,14S,16R)-2,16-Dihydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-6-en-2-yl]-4,4,9,13,14-pentamethyl-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-11-one
ID: Reference8064
Other Names: Estr-5-en-11-one, 3-(β-D-glucopyranosyloxy)-2,16-dihydroxy-17-[(1R)-1-hydroxy-1,5-dimethyl-2-oxo-5-hexen-1-yl]-4,4,9,14-tetramethyl-, (2β,3α,8ξ,9β,10ξ,16α)-
Formula: C36H56O11
Spectral Data
(1S,2S,8ξ,9β,16α,17ξ)-2,16,20-Trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholesta-5,25-dien-1-yl β-D-glucopyranoside 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 | 6/12/2018 12:51:34 PM |
Identificators
| InChI | InChI=1S/C36H56O11/c1-17(2)9-12-24(40)36(8,45)29-21(39)14-33(5)23-11-10-18-19(35(23,7)25(41)15-34(29,33)6)13-20(38)30(32(18,3)4)47-31-28(44)27(43)26(42)22(16-37)46-31/h10,19-23,26-31,37-39,42-45H,1,9,11-16H2,2-8H3/t19?,20-,21+,22+,23?,26+,27-,28+,29?,30+,31-,33-,34+,35-,36-/m0/s1 |
| InChI Key | KISJFUMXCJBLJV-ZZDFEWANSA-N |
| Canonical SMILES | CC(=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, 3-(β-D-glucopyranosyloxy)-2,16-dihydroxy-17-[(1R)-1-hydroxy-1,5-dimethyl-2-oxo-5-hexen-1-yl]-4,4,9,14-tetramethyl-, (2β,3α,8ξ,9β,10ξ,16α)- |