Ixabepilone

Chemical Information
Ixabepilone is a macrocycle that is a lactam analogue of epothilone B. Binds directly to beta-tubulin subunits on microtubules, leading to suppression of microtubule dynamics. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is a lactam, an epoxide, a member of 1,3-thiazoles, a macrocycle and a beta-hydroxy ketone.
| CAS Number | 219989-84-1 |
| PubChem CID | 6445540 |
| IUPAC Name | (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione |
| Molecular Formula | C27H42N2O5S |
| Molecular Weight | 506.7 |
| XLogP | 3.6 |
| Topological Polar Surface Area | 140 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 817 |
| Property | Value |
|---|---|
| Molecular Weight | 506.7 |
| XLogP3 | 3.6 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 2 |
| Exact Mass | 506.28144362 |
| Monoisotopic Mass | 506.28144362 |
| Topological Polar Surface Area | 140 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 817 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 7 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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