(1S,2S,4S,5R,6R,7S,9R,12R)-12-Acetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-5-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.01,6]dodecane-4,7-diyl di(3-furoate)
(1S,2S,4S,5R,6R,7S,9R,12R)-12-Acetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-5-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.01,6]dodecane-4,7-diyl di(3-furoate) Structure
Systematic / IUPAC Name: (1S,2S,4S,5R,6R,7S,9R,12R)-12-Acetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-5-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.01,6]dodecane-4,7-diyl di(3-furoate)
ID: Reference8040
Other Names: 3-Furancarboxylic acid, (3R,5S,5aR,6R,7S,9S,9aS,10R)-10-(acetyloxy)-5a-[(acetyloxy)methyl]octahydro-9-hydroxy-2,2,9-trimethyl-6-(2-methyl-1-oxobutoxy)-2H-3,9a-methano-1-benzoxepin-5,7-diyl ester
Formula: C34H42O14
Spectral Data
(1S,2S,4S,5R,6R,7S,9R,12R)-12-Acetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-5-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.01,6]dodecane-4,7-diyl di(3-furoate) 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 |
| No. of Spectral Trees | 2 |
| No. of Spectra | 5216 |
| Tandem Spectra | MS1, MS2, MS3, MS4, MS5 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 6/6/2018 11:48:02 AM |
Identificators
| InChI | InChI=1S/C34H42O14/c1-8-18(2)28(37)47-27-24(45-29(38)21-9-11-41-15-21)14-32(7,40)34-26(44-20(4)36)23(31(5,6)48-34)13-25(33(27,34)17-43-19(3)35)46-30(39)22-10-12-42-16-22/h9-12,15-16,18,23-27,40H,8,13-14,17H2,1-7H3/t18?,23-,24+,25+,26-,27+,32+,33-,34+/m1/s1 |
| InChI Key | REUGOQDHLPXDSB-JEZMLUOZSA-N |
| Canonical SMILES | CCC(C)C(=O)OC1C(CC(C23C1(C(CC(C2OC(=O)C)C(O3)(C)C)OC(=O)C4=COC=C4)COC(=O)C)(C)O)OC(=O)C5=COC=C5 |
| CAS | |
| Splash | |
| Other Names | 3-Furancarboxylic acid, (3R,5S,5aR,6R,7S,9S,9aS,10R)-10-(acetyloxy)-5a-[(acetyloxy)methyl]octahydro-9-hydroxy-2,2,9-trimethyl-6-(2-methyl-1-oxobutoxy)-2H-3,9a-methano-1-benzoxepin-5,7-diyl ester |