Verbenalin
methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
| Molecular Formula | C17H24O10 |
|---|---|
| Molecular Weight | 388.4 g/mol |
| LogP | -1.5 |
| Topological Polar Surface Area | 152.0 A2 |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 388.13693 |
| Heavy Atoms | 27 |
| Complexity | 619.0 |
Chemical Identifiers
| CAS Number | 548-37-8 |
|---|---|
| SMILES | CC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O |
| InChIKey | HLXRWTJXGMHOFN-XJSNKYLASA-N |
📖 Product Overview
Verbenalin (CAS: 548-37-8) is a chemical compound with molecular formula C17H24O10 and molecular weight 388.4 g/mol. Its IUPAC systematic name is methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.
HLXRWTJXGMHOFN-XJSNKYLASA-N.
SMILES: CC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O.
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