AC1Q5FQF
2-[[(2S,3R,6S,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid
Also Known As: Antibiotic X 14885A|2-[[(2s,3r,6s,8r,9r)-3,9-dimethyl-2-[1-methyl-2-oxo-2-(1h-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid|2-[[(3R,4R,6S,9R,10S)-3,9-dimethyl-10-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-5,11-dioxaspiro[5.5]undecan-4-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid
| Molecular Formula | C27H32N2O7 |
|---|---|
| Molecular Weight | 496.22095 g/mol |
| LogP | 5.2 |
| Topological Polar Surface Area | 135.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 496.22095 |
| Monoisotopic Mass | 496.22095 |
| Heavy Atoms | 36 |
| Complexity | 826.0 |
Chemical Identifiers
| CAS Number | 89752-01-2 |
|---|---|
| SMILES | C[C@@H]1CC[C@]2(CC[C@H]([C@H](O2)C(C)C(=O)C3=CC=CN3)C)O[C@@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)O |
| InChIKey | DXLFHVNETQTLLA-AVSVDZABSA-N |
Product Overview
AC1Q5FQF (CAS 89752-01-2), with molecular formula C27H32N2O7 and molecular weight 496.22095 g/mol. IUPAC: 2-[[(2S,3R,6S,8R,9R)-3,9-dimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-hydroxy-1,3-benzoxazole-4-carboxylic acid.