Strophanthidin 3beta-O-acetyl-2'-N(b)ajmaline chloride

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Basic information

CAS: 83059-99-8
Standard SMILES: CC[C@H]1C2C[C@H]3[C@@H]4N(C)c5ccccc5C45C[C@@H](C2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O.[Cl-]
InChIKey: GNCRVKVUSMQDMY-MKAQZLFJSA-M
Molecular formula: C45H59ClN2O9
Average molar mass: 807.4 g/mol
Monoisotopic mass: 806.3909092

Names & identifiers

Preferred name: Strophanthidin 3beta-O-acetyl-2'-N(b)ajmaline chloride
IUPAC: [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(9R,10S,13S,14R,15R,16S,18R)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetate chloride

Names & synonyms

Strophanthidin 3beta-O-acetyl-2'-N(b)ajmaline chloride83059-99-8RefChem:1099098Strophanthidin-3-beta-O-acetyl-2'-N(b)ajmaline chlorideAjmalanium, 4-(2-(((3-beta,5-beta,14-beta)-21,23-epoxy-5,14-dihydroxy-19,23-dioxo-24-norchol-20(22)-en-3-yl)oxy)-2-oxoethyl)-17,21-dihydroxy-, chloride, (17R,21-alpha)-

Database identifiers

CAS: 83059-99-8
PubChem CID: 3068151

Properties

Computed structural properties

Topological polar surface area: 154 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 11
Rotatable bonds: 7
Heavy atoms: 57
Formal charge: 0
Complexity: 1,760

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Compound notes

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