Isomorellic acid
(Z)-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: Isomorellic acid|Morellic acid|(Z)-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|(2Z)-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^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]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 | 5.5128 |
| Topological Polar Surface Area | 119.36 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 560.241 |
| Monoisotopic Mass | 560.241 |
| Heavy Atoms | 41 |
| Complexity | 1563.5647 |
Chemical Identifiers
| CAS Number | 5304-71-2 |
|---|---|
| SMILES | CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C=CC(O2)(C)C)C |
Product Overview
Isomorellic acid (CAS 5304-71-2), with molecular formula C33H36O8 and molecular weight 560.241 g/mol. IUPAC: (Z)-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.