DM-β-CD

Chemical Information
stimulant for Bordetella pertussis Phase I
| CAS Number | 51166-71-3 |
| PubChem CID | 10171019 |
| IUPAC Name | (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-heptamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol |
| Molecular Formula | C56H98O35 |
| Molecular Weight | 1331.4 |
| XLogP | -7.5 |
| Topological Polar Surface Area | 400 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 35 |
| Rotatable Bond Count | 21 |
| Heavy Atom Count | 91 |
| Formal Charge | 0 |
| Complexity | 1690 |
| Property | Value |
|---|---|
| Molecular Weight | 1331.4 |
| XLogP3 | -7.5 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 35 |
| Rotatable Bond Count | 21 |
| Exact Mass | 1330.5888648 |
| Monoisotopic Mass | 1330.5888648 |
| Topological Polar Surface Area | 400 Ų |
| Heavy Atom Count | 91 |
| Formal Charge | 0 |
| Complexity | 1690 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 35 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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