Neogermitrine
[(1S,2S,6S,9S,10S,11R,12R,13S,15S,16R,19S,22S,23S)-16,22-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate
Also Known As: Neogermitrine|3,7-Bis(acetyloxy)-4,14,16,20-tetrahydroxy-4,9-epoxycevan-15-yl 2-methylbutanoate|(5xi,9xi,14xi)-3beta,7alpha-Bis(acetyloxy)-4alpha,14,16beta,20-tetrahydroxy-4,9-epoxycevan-15alpha-yl (2R)-2-methylbutanoate
| Molecular Formula | C36H55NO11 |
|---|---|
| Molecular Weight | 677.3775 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 172.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 8 |
| Exact Mass | 677.3775 |
| Monoisotopic Mass | 677.3775 |
| Heavy Atoms | 48 |
| Complexity | 1360.0 |
Chemical Identifiers
| CAS Number | 508-66-7 |
|---|---|
| SMILES | CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4C1([C@@H]5[C@@H](CC6[C@]7(C5(C4)O[C@@]6([C@H](CC7)OC(=O)C)O)C)OC(=O)C)O)O |
| InChIKey | ZRZLKBPAQMKVJY-XVLBHNOVSA-N |
Product Overview
Neogermitrine (CAS 508-66-7), with molecular formula C36H55NO11 and molecular weight 677.3775 g/mol. IUPAC: [(1S,2S,6S,9S,10S,11R,12R,13S,15S,16R,19S,22S,23S)-16,22-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate.
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