Marrubic acid
(1S,4aS,5R,6R,8R,8aR)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Also Known As: Marrubic acid|KST-1A6961|AP-065/43441423|(1s,4as,5r,6r,8r,8ar)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyldecahydronaphthalene-1-carboxylic acid|(1S,4aS,5R,6R,8R,8aR)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
| Molecular Formula | C20H30O5 |
|---|---|
| Molecular Weight | 350.20932 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 90.9 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 350.20932 |
| Monoisotopic Mass | 350.20932 |
| Heavy Atoms | 25 |
| Complexity | 522.0 |
Chemical Identifiers
| CAS Number | 6345-64-8 |
|---|---|
| SMILES | C[C@@H]1C[C@H]([C@H]2[C@@](CCC[C@@]2([C@]1(CCC3=COC=C3)O)C)(C)C(=O)O)O |
| InChIKey | XNJHGRHUXRWGMG-OBHOOXMTSA-N |
Product Overview
Marrubic acid (CAS 6345-64-8), with molecular formula C20H30O5 and molecular weight 350.20932 g/mol. IUPAC: (1S,4aS,5R,6R,8R,8aR)-5-[2-(furan-3-yl)ethyl]-5,8-dihydroxy-1,4a,6-trimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.
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