Garcinolic acid
(4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid
Also Known As: GARCINOLIC ACID|garcinolic acid, trans-|Spectrum5_000026|BSPBio_002525|SPECTRUM201539|KBio3_001745|SDCCGMLS-0066909.P001|NCGC00095508-01|NCGC00095508-02|NCGC00095508-03|G-155|SR-05000002772-1|(4R)-4-[(2E)-3-carboxy-3-methylprop-2-en-1-yl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-en-1-yl)-18-(4-methylpent-3-en-1-yl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.0^{3,7}.0^{3,11}.0^{15,20}]henicosa-1(21),10,13,15(20),16-pentaene-4-carboxylic acid|(4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid
| Molecular Formula | C38H46O9 |
|---|---|
| Molecular Weight | 646.3142 g/mol |
| LogP | 7.5151 |
| Topological Polar Surface Area | 139.59 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 646.3142 |
| Monoisotopic Mass | 646.3142 |
| Heavy Atoms | 47 |
| Complexity | 1695.2181 |
Chemical Identifiers
| CAS Number | 7567-00-2 |
|---|---|
| SMILES | CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(O[C@@]5(C/C=C(\C)/C(=O)O)C(=O)O)(C)C)O)C)C |
Product Overview
Garcinolic acid (CAS 7567-00-2), with molecular formula C38H46O9 and molecular weight 646.3142 g/mol. IUPAC: (4R)-4-[(E)-3-carboxybut-2-enyl]-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid.