Roseadine
methyl 11-acetyloxy-12-ethyl-4-[1-(16-ethyl-16-hydroxy-3,13-diazatetracyclo[11.2.2.02,10.04,9]heptadeca-2(10),4,6,8-tetraen-15-yl)-3-methoxy-3-oxoprop-1-en-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
Also Known As: Roseadine|PBCMTHARANTHUS ROSEUS ALKALOID B99752 F198
| Molecular Formula | C46H56N4O9 |
|---|---|
| Molecular Weight | 808.4047 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 154.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 11 |
| Exact Mass | 808.4047 |
| Monoisotopic Mass | 808.4047 |
| Heavy Atoms | 59 |
| Complexity | 1740.0 |
Chemical Identifiers
| CAS Number | 58005-25-7 |
|---|---|
| SMILES | CCC1(CN2CCC3=C(C1C(C2)C=C(C4=CC5=C(C=C4OC)N(C6C57CCN8C7C(C=CC8)(C(C6(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)NC9=CC=CC=C39)O |
| InChIKey | JPJKITSCFHYWLR-UHFFFAOYSA-N |
Product Overview
Roseadine (CAS 58005-25-7), with molecular formula C46H56N4O9 and molecular weight 808.4047 g/mol. IUPAC: methyl 11-acetyloxy-12-ethyl-4-[1-(16-ethyl-16-hydroxy-3,13-diazatetracyclo[11.2.2.02,10.04,9]heptadeca-2(10),4,6,8-tetraen-15-yl)-3-methoxy-3-oxoprop-1-en-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.
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