Basic information
- CAS
35596-59-9- Standard SMILES
COC12CCC3(C)C(CCC4C56CC=C(C(C)O)C5(CC(O)C43O1)CN(C)CCO6)C2- InChIKey
IFMSHJWNXWAFQD-UHFFFAOYSA-N- Molecular formula
- C25H39NO5
- Average molar mass
- 433.6 g/mol
- Monoisotopic mass
- 433.28282334
Names & identifiers
- Preferred name
- Batrachotoxinin A, 7,8-dihydro-O3-methyl-, (8beta,20xi)-
- IUPAC
- 22-(1-hydroxyethyl)-9-methoxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricos-21-en-12-ol
- English name
- (20ξ)-7,8β-Dihydro-3-O-methylbatrachotoxinin A
- Molecular formula
- C25H39NO5
- Molecular weight
- 433.58
Names & synonyms
IFMSHJWNXWAFQD-UHFFFAOYSA-NDTXSID001340172Batrachotoxinin A, 7,8-dihydro-O3-methyl-, (8.beta.,20.xi.)-35596-59-9(8beta,20epsilon)-7,8-Dihydro-O3-methylbatrachotoxinin A(20ξ)-7,8β-Dihydro-3-O-methylbatrachotoxinin A
Database identifiers
- CAS
35596-59-9- PubChem CID
- 533682
- DTXSID
DTXSID001340172
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 71.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 818
Physicochemical properties
- Boiling point
- 584.912 · 584.912±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.266 · 1.266±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.694 · 14.694±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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