Allogibberic acid
(1S,2R,9S,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylic acid
Also Known As: Allogibberic acid|BRD-K58279370-001-01-6|(4balpha,10beta)-7-Hydroxy-1-methyl-8-methylenegibba-1,3,4a(10a)-triene-10-carboxylic acid|(4balpha)-7-Hydroxy-1-methyl-8-methylenegibba-1,3,4a(10a)-triene-10beta-carboxylic acid|[(2S,3R)-3,5-dimethyl-3-vinyl-2,4-dihydropyrrol-2-yl]-(1H-indol-3-yl)methanone|7-Hydroxy-1-methyl-8-methylidene-4balpha-gibba-1(10a),2,4-triene-10beta-carboxylic acid|(1S,2R,9S,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3(8),4,6-triene-2-carboxylic acid|(1S,2R,9S,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylic acid
| Molecular Formula | C18H20O3 |
|---|---|
| Molecular Weight | 284.14124 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 57.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 284.14124 |
| Monoisotopic Mass | 284.14124 |
| Heavy Atoms | 21 |
| Complexity | 513.0 |
Chemical Identifiers
| CAS Number | 427-79-2 |
|---|---|
| SMILES | CC1=C2[C@@H]([C@@]34CC(=C)[C@@](C3)(CC[C@@H]4C2=CC=C1)O)C(=O)O |
| InChIKey | IFYWTLQMNWNCFH-WCZJQEMASA-N |
Product Overview
Allogibberic acid (CAS 427-79-2), with molecular formula C18H20O3 and molecular weight 284.14124 g/mol. IUPAC: (1S,2R,9S,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7-triene-2-carboxylic acid.
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