Hispidin A
[(1S,3R,3aR,4R,5R,6R,7aS)-6-[(1S,2R,3R,6S)-4-acetyloxy-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-1-[(E)-2-methylbut-2-enoyl]oxy-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
Also Known As: Hispidin A|7,9-Dioxabicyclo(4.2.1)nonane-2-acetic acid, 4-(acetyloxy)-3-((1S,3S,3aS,5R,6R,7R,7aR)-6-(formyloxy)-1-(3-furanyl)octahydro-3a-hydroxy-7-(((2R,3R)-2-hydroxy-3-methyl-1-oxopentyl)oxy)-7a-methyl-4-methylene-3-(((2E)-2-methyl-1-oxo-2-butenyl)oxy)-1H-inden-5-yl)-6-hydroxy-1,3-dimethyl-, methyl ester, (1S,2R,3R,6S)-
| Molecular Formula | C41H56O16 |
|---|---|
| Molecular Weight | 804.3568 g/mol |
| LogP | 3.4013 |
| Topological Polar Surface Area | 223.79 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 13 |
| Exact Mass | 804.3568 |
| Monoisotopic Mass | 804.3568 |
| Heavy Atoms | 57 |
| Complexity | 1755.4315 |
Chemical Identifiers
| CAS Number | 75975-30-3 |
|---|---|
| SMILES | CC[C@@H](C)[C@H](C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@@]2([C@@]1([C@H](C[C@@H]2OC(=O)/C(=C/C)/C)C3=COC=C3)C)O)[C@@]4([C@H]([C@]5(CO[C@](O5)(CC4OC(=O)C)O)C)CC(=O)OC)C)OC=O)O |
Product Overview
Hispidin A (CAS 75975-30-3), with molecular formula C41H56O16 and molecular weight 804.3568 g/mol. IUPAC: [(1S,3R,3aR,4R,5R,6R,7aS)-6-[(1S,2R,3R,6S)-4-acetyloxy-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-1-[(E)-2-methylbut-2-enoyl]oxy-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate.