Ligustrin A
[(2S,3R,4R,5S)-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,10R,12aR,14bR)-10-hexadecanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Also Known As: Ligustrin A|Syringin|[(2S,3R,4R,5S)-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,10R,12aR,14bR)-10-hexadecanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate|Olean-12-en-28-oic acid, 3-((1-oxohexadecyl)oxy)-,3,4-bis-O-(1-oxohexadecyl)-R-L-arabinopyranosyl ester,(3alpha)-
| Molecular Formula | C83H146O10 |
|---|---|
| Molecular Weight | 1303.0916 g/mol |
| LogP | 29.5 |
| Topological Polar Surface Area | 135.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 51 |
| Exact Mass | 1303.0916 |
| Monoisotopic Mass | 1303.0916 |
| Heavy Atoms | 93 |
| Complexity | 2180.0 |
Chemical Identifiers
| CAS Number | 83145-46-4 |
|---|---|
| SMILES | CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2([C@@H]3CC=C4[C@H]5CC(CC[C@@]5(CC[C@]4([C@@]3(CCC2C1(C)C)C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@H](CO6)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)(C)C)C |
| InChIKey | VXOAPJVJWUAJCE-WECDMNCBSA-N |
Product Overview
Ligustrin A (CAS 83145-46-4), with molecular formula C83H146O10 and molecular weight 1303.0916 g/mol. IUPAC: [(2S,3R,4R,5S)-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,10R,12aR,14bR)-10-hexadecanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
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