Ajadine

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Basic information

CAS: 58480-81-2
Standard SMILES: CCN1C[C@]2(COC(=O)c3ccccc3NC(C)=O)CC[C@@H](OC)[C@]34C5C[C@H]6C(OC(C)=O)C5[C@](O)(C[C@@H]6OC)C(O)(C13)[C@@H](OC)C24
InChIKey: QFEWDYKEKVVRHZ-PFDZJBSASA-N
Molecular formula: C35H48N2O10
Average molar mass: 656.8 g/mol
Monoisotopic mass: 656.33089573

Names & identifiers

Preferred name: Ajadine
IUPAC: [(1S,5R,6S,8R,13S,16R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate

Names & synonyms

AjadineN,O14-DiacetyldelectineO14-Demethylajacine 14-acetateAconitane-7,8-14-triol, 4-(((2-(acetylamino)benzoyl)oxy)methyl)-20-ethyl-1,6,16-trimethoxy-, 14-acetate, (1alpha,6beta,14alpha,16beta)-58480-81-2N-(2-((((1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-13-yl)methoxy)carbonyl)phenyl)ethanimidateN-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidateRefChem:110316[(1S,5R,6S,8R,13S,16R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate

Database identifiers

CAS: 58480-81-2
PubChem CID: 3085140

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 153 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 11
Rotatable bonds: 11
Heavy atoms: 47
Formal charge: 0
Complexity: 1,280

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Compound notes

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