Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt)
Basic information
- CAS
168700-00-3- Standard SMILES
CC[C@H]1C2C[C@H]3[C@@H]4N(C)c5ccccc5C45C[C@@H](C2[C@H]5O)N3[C@@H]1O.Cc1ccc(S(=O)(=O)O)cc1- InChIKey
SVWOYYMXXKRUHK-MNGKQSICSA-N- Molecular formula
- C27H34N2O5S
- Average molar mass
- 498.6 g/mol
- Monoisotopic mass
- 498.21884336
Names & identifiers
- Preferred name
- Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt)
- IUPAC
- (9R,10S,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol;4-methylbenzenesulfonic acid
Names & synonyms
Ajmalan-17,21-diol, (17R,21-alpha)-, mono(4-methylbenzenesulfonate) (salt)RefChem:1076249Ajmaline, p-toluenesulfonateAjmalinium p-toluenesulfonate(17R,21-alpha)-Ajmalan-17,21-diol mono(4-methylbenzenesulfonate) (salt)Ajmalan, 17,21-dihydroxy-, 4-methylbenzenesulfonate, (17R,21-alpha)-
Database identifiers
- CAS
168700-00-3- PubChem CID
- 3074940
Properties
Computed structural properties
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 776
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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