CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 209.7 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
|---|
COMPUTED DESCRIPTORS
| Molecular Weight | 456.5 g/mol |
|---|---|
| XLogP3 | 6.1 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 10 |
| Exact Mass | 456.17841785 g/mol |
| Monoisotopic Mass | 456.17841785 g/mol |
| Topological Polar Surface Area | 119 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 694 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
3-hydroxy-9-methoxy-6-oxo-7-(1-oxopentyl)-1-pentyl-2-benzo[b][1,4]benzodioxepincarboxylic acid is a carbonyl compound.