Puberaconitine
4-[2-[[(2R,3R,4S,6S,8R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-4-oxobutanoic acid
Also Known As: Puberaconitine|Aconitane-7,8-diol, 4-(((2-((3-carboxy-1-oxopropyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-
| Molecular Formula | C36H50N2O11 |
|---|---|
| Molecular Weight | 686.34143 g/mol |
| LogP | -1.5 |
| Topological Polar Surface Area | 173.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Exact Mass | 686.34143 |
| Monoisotopic Mass | 686.34143 |
| Heavy Atoms | 49 |
| Complexity | 1320.0 |
Chemical Identifiers
| CAS Number | 69787-06-0 |
|---|---|
| SMILES | CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)([C@]5(C[C@@H](C6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)O |
| InChIKey | CBLCGZHNLSSEEU-PKCJHRHRSA-N |
Product Overview
Puberaconitine (CAS 69787-06-0), with molecular formula C36H50N2O11 and molecular weight 686.34143 g/mol. IUPAC: 4-[2-[[(2R,3R,4S,6S,8R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methoxycarbonyl]anilino]-4-oxobutanoic acid.
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