Batrachotoxinin A, 20-alpha-(4,5-dimethyl-1H-pyrrole-3-carboxylate)
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Basic information
- CAS
32476-55-4- Standard SMILES
Cc1[nH]cc(C(=O)OC(C)C2=CC[C@@]34OCCN(C)CC23C[C@@H](O)C23O[C@@]5(O)CC[C@@]2(C)[C@H](CC=C34)C5)c1C- InChIKey
KSUKORCMHPRGFT-NARMBRKISA-N- Molecular formula
- C31H42N2O6
- Average molar mass
- 538.7 g/mol
- Monoisotopic mass
- 538.30428706
Names & identifiers
- Preferred name
- Batrachotoxinin A, 20-alpha-(4,5-dimethyl-1H-pyrrole-3-carboxylate)
- 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 4,5-dimethyl-1H-pyrrole-3-carboxylate
- English name
- Batrachotoxinin A 20-(4,5-dimethyl-1H-pyrrole-3-carboxylate)
- Molecular formula
- C31H42N2O6
- Molecular weight
- 538.69
Names & synonyms
4,5-DimethylbatrachotoxinBatrachotoxinin A, 20-(4,5-dimethylpyrrole-3-carboxylate)BATRACHOTOXININ A, 20-alpha-(4,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLATE)32476-55-4RefChem:320982DTXSID709542231-(9,12-Dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl)ethyl 4,5-dimethyl-1H-pyrrole-3-carboxylate1-[(5aR,7aR,9S,11aS,12R)-9,12-Dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl 4,5-dimethyl-1H-pyrrole-3-carboxylateBatrachotoxinin A 20-(4,5-dimethyl-1H-pyrrole-3-carboxylate)1H-Pyrrole-3-carboxylic acid, 4,5-dimethyl-, 1-(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, [5aR-[5aα,7aβ,9α,11aβ,11bα,12α,13aα,14(S*)]]- (9CI)
Database identifiers
- CAS
32476-55-4
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,140
Physicochemical properties
- Boiling point
- 744 · 744.0±60.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 14 · 14+-.0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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