Anodyne| BTX | |
|---|---|
 | |
| Molecular structure via molpic | |
| Conformer structure via 3Dmol.js | |
| Molecular formula | C31H42N2O6[1] |
| Molecular mass | 538.7 g/mol[1] |
| Appearance | Noncrystal[1] |
| Predicted LogP | 1.6[1] |
| Chirality | absolute[2] |
| Identifiers [] | |
|---|---|
| IUPAC name | [(1S)-1-[(1R,5R,6S,9R,11S,12R,14R)-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[1] |
| SMILES | CC1=CNC(=C1C(=O)O[C@@H](C)C2=CC[C@@]34[C@@]2(C[C@H]([C@@]56C3=CC[C@H]7[C@@]5(CC[C@](C7)(O6)O)C)O)CN(CCO4)C)C[1] |
| InChI | InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21+,24+,27-,28-,29+,30-,31-/m0/s1[1] |
| InChIKey | ISNYUQWBWALXEY-OMIQOYQYSA-N[1] |
| Dosing |
|---|
Batrachotoxin
Batrachotoxin (also known as Batrachotoxinin A, 20-(2,4-dimethyl-1H-pyrrole-3-carboxylate), Betrachotoxinin A, 20-α-(2,4-dimethyl-1H-pyrrole-3-carboxylate), 1H-pyrrole-3-carboxylic acid, 2,4-dimethyl-, (1s)-1-((5ar,7ar,9r,11as,11bs,12r,13ar)-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-9,12-dihydroxy-2,11a-dimethyl-7h-9,11b-epoxy-13a,5a-propenophenanthro(2,1-f)(1,4)oxazepin-14-yl)ethyl ester, ((1S)-1-((1R,5R,6S,9R,11S,12R,14R)-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, 1-(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, 1-{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, GTPL2619, HY-12549, CS-0012005 or Q411087)
Chemistry
Stereochemistry
Batrachotoxin is a absolute mixture