BATRACHOTOXIN
1-[(1R,5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
Also Known As: BATRACHOTOXIN|AC1L1MOZ|batrachotoxinin A 20-(2,4-dimethyl-1H-pyrrole-3-carboxylate)|Batrachotoxinin A, 20-(2,4-dimethyl-1H-pyrrole-3-carboxylate)|Betrachotoxinin A, 20-.alpha.-(2,4-dimethyl-1H-pyrrole-3-carboxylate)|Betrachotoxinin A, 20-alpha-(2,4-dimethyl-1H-pyrrole-3-carboxylate)|BTX
| Molecular Formula | C31H42N2O6 |
|---|---|
| Molecular Weight | 538.30426 g/mol |
| LogP | 3.55 |
| Topological Polar Surface Area | 104.25 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 538.30426 |
| Heavy Atoms | 39 |
| Complexity | 1282.3 |
Chemical Identifiers
| CAS Number | 23509-16-2 |
|---|---|
| SMILES | CC1=CNC(=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C |
Product Overview
BATRACHOTOXIN (CAS 23509-16-2), with molecular formula C31H42N2O6 and molecular weight 538.30426 g/mol. IUPAC: 1-[(1R,5R,6S,9S,12R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate.
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