Neogermbudine
[(1S,2S,6S,9S,10S,11R,12R,13S,15S,16R,19S,22S,23S)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S,3R)-2,3-dihydroxy-2-methylbutanoate
Also Known As: Neogermbudine|diisopropyl-sulphone|[(1S,2S,6S,9S,10S,11R,12R,13S,15S,16R,19S,22S,23S)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S,3R)-2,3-dihydroxy-2-methylbutanoate|(5xi,9xi,14xi)-4alpha,7alpha,14,16beta,20-Pentahydroxy-15alpha-{[(2R)-2-methylbutanoyl]oxy}-4,9-epoxycevan-3beta-yl (2S,3R)-2,3-dihydroxy-2-methylbutanoate|Cevane-3,4,7,14,15,16,20-heptol, 4,9-epoxy-, 3-(2,3-dihydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(2S,3R),4alpha,7alpha,15alpha(R),16beta)-
| Molecular Formula | C37H59NO12 |
|---|---|
| Molecular Weight | 709.40375 g/mol |
| LogP | 0.4656 |
| Topological Polar Surface Area | 206.68 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 6 |
| Exact Mass | 709.40375 |
| Monoisotopic Mass | 709.40375 |
| Heavy Atoms | 50 |
| Complexity | 1389.5983 |
Chemical Identifiers
| CAS Number | 595-64-2 |
|---|---|
| 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@](C)([C@@H](C)O)O)O)C)O)O)O |
Product Overview
Neogermbudine (CAS 595-64-2), with molecular formula C37H59NO12 and molecular weight 709.40375 g/mol. IUPAC: [(1S,2S,6S,9S,10S,11R,12R,13S,15S,16R,19S,22S,23S)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S,3R)-2,3-dihydroxy-2-methylbutanoate.