Morellic acid
4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
Also Known As: Morellic acid|Isomorellic acid|4-[12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid|(Z)-4-[(1S,2S,17S,19R)-12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid|4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0(2),(1)?.0(2),(1)?.0?,(1)(3).0?,(1)(1)]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid
| Molecular Formula | C33H36O8 |
|---|---|
| Molecular Weight | 560.241 g/mol |
| LogP | 5.4 |
| Topological Polar Surface Area | 119.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 560.241 |
| Monoisotopic Mass | 560.241 |
| Heavy Atoms | 41 |
| Complexity | 1330.0 |
Chemical Identifiers
| CAS Number | 5262-69-1 |
|---|---|
| SMILES | CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C=CC(O2)(C)C)C |
| InChIKey | COVMVPHACFXMAX-UHFFFAOYSA-N |
Product Overview
Morellic acid (CAS 5262-69-1), with molecular formula C33H36O8 and molecular weight 560.241 g/mol. IUPAC: 4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid.
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