Alatolin

enlarge

Systematic / IUPAC Name: (1S,2R,4S,5R,6S,7S,8R,9R,12R)-7,12-Diacetoxy-6-(acetoxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-4,5,8-triyl tribenzoate

ID: Reference8045

Other Names: 2H-3,9a-Methano-1-benzoxepin-4,5,6,7,10-pentol, 5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-, 5,10-diacetate 4,6,7-tribenzoate, (3R,4R,5S,5aS,6R,7S,9R,9aS,10R)-

Formula: C42H44O13

Spectral Data

Alatolin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 2
No. of Spectra 4866
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods NSI
Analyzers FT
Last Modification 6/7/2018 11:26:31 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C42H44O13/c1-24-22-31(52-37(46)28-16-10-7-11-17-28)34(54-39(48)30-20-14-9-15-21-30)41(23-49-25(2)43)36(51-27(4)45)33(53-38(47)29-18-12-8-13-19-29)32-35(50-26(3)44)42(24,41)55-40(32,5)6/h7-21,24,31-36H,22-23H2,1-6H3/t24-,31+,32-,33-,34+,35-,36-,41+,42-/m1/s1
InChI Key MGHSCXCFVZJHPT-SHPXBDENSA-N
Canonical SMILES CC1CC(C(C2(C13C(C(C(C2OC(=O)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
CAS
Splash
Other Names 2H-3,9a-Methano-1-benzoxepin-4,5,6,7,10-pentol, 5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-, 5,10-diacetate 4,6,7-tribenzoate, (3R,4R,5S,5aS,6R,7S,9R,9aS,10R)-

In Other Databases

PubChem 57509354
ChemSpider 29814735