| CAS Number | 19123-67-2 |
| Catalog Number | AG00AWPL(AGN-PC-0QKCQP) |
| Chemical Name | Isogibberellic Acid |
| IUPAC Name | 13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid |
| InChI | InChI=1S/C19H22O6/c1-8-6-18-7-19(8,24)4-3-10(18)9-5-11-14(20)17(2,16(23)25-11)12(9)13(18)15(21)22/h5,10-14,20,24H,1,3-4,6-7H2,2H3,(H,21,22) |
| InChI Key | SLSYEBAZQRZQID-UHFFFAOYSA-N |
| Molecular Formula | C19H15NO7 |
| Molecular Weight | 369.3249 |
| SMILES | O=[N+]([O-])c1ccc(cc1)C(CC(C)=O)C2=C(O)c3c(cc(O)cc3)OC2=O |
| Synonyms | Isogibberellin A3,
19123-67-2,
MCULE-9996412338,
NCGC00384640-01,
NCGC00384640-01_C19H22O6_13,17-Dihydroxy-4-methyl-14-methylene-5-oxo-6-oxapentacyclo[11.2.1.1~4,7~.0~1,10~.0~3,9~]heptadec-8-ene-2-carboxylic acid,
|
| Complexity | 770 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 346.142g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 346.379g/mol |
| Monoisotopic Mass | 346.142g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 104A^2 |
| Undefined Atom Stereocenter Count | 8 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number