detajmium
(1R,9R,10S,13S,14R,16S,18R)-15-[3-(diethylamino)-2-hydroxypropyl]-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
Also Known As: detajmium|Tachmalcor|KST-1A5769|KST-1A5770|(16xi,17r,21|A)-4-[3-(diethylamino)-2-hydroxypropyl]-17,21-dihydroxyajmalan-4-ium|7-(3-(diethylamino)-2-hydroxypropyl)-17,21-dihydroxyajmalanium|(17R,21-alpha)-4-(3-(Diethylamino)-2-hydroxypropyl)-17,21-dihydroxyajmalanium|Ajmalanium, 4-(3-(diethylamino)-2-hydroxypropyl)-17,21-dihydroxy-, (17R,21-alpha)-
| Molecular Formula | C27H42N3O3+ |
|---|---|
| Molecular Weight | 456.32263 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 67.2 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 456.32263 |
| Monoisotopic Mass | 456.32263 |
| Heavy Atoms | 33 |
| Complexity | 763.0 |
Chemical Identifiers
| CAS Number | 5440-58-4 |
|---|---|
| SMILES | CC[C@@H]1[C@H]([N+]2([C@H]3CC1C4[C@@H]2C[C@@]5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O)CC(CN(CC)CC)O)O |
| InChIKey | IXLGLCQSNUMEGQ-ULZCIMSGSA-N |
Product Overview
detajmium (CAS 5440-58-4), with molecular formula C27H42N3O3+ and molecular weight 456.32263 g/mol. IUPAC: (1R,9R,10S,13S,14R,16S,18R)-15-[3-(diethylamino)-2-hydroxypropyl]-13-ethyl-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol.
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