Vanilloylzygadenine
Basic information
- CAS
67370-01-8- Standard SMILES
COc1cc(C(=O)O[C@H]2CC[C@@]3(C)C4CCC5[C@@]6(O)C(C[C@]53O[C@]42O)C2CN3C[C@@H](C)CC[C@H]3[C@@](C)(O)C2[C@@H](O)[C@@H]6O)ccc1O- InChIKey
NIEIJAOPLMFSMK-OYYCYGOVSA-N- Molecular formula
- C35H49NO10
- Average molar mass
- 643.8 g/mol
- Monoisotopic mass
- 643.33564676
Overview
See also: Vanilloylzygadenine (annotation moved to).
Names & identifiers
- Preferred name
- Vanilloylzygadenine
- IUPAC
- [(6S,9S,10S,12R,13S,14S,19S,22S,23R,25S)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 4-hydroxy-3-methoxybenzoate
Names & synonyms
Vanilloylzygadenine3-VaniloylzygadenineBRN 007500767370-01-8Cevane-3,4,14,15,16,20-hexol, 4,9-epoxy-, 3-(4-hydroxy-3-methoxybenzoate), (3-beta,4-alpha,15-alpha,16-beta)-
Database identifiers
- CAS
67370-01-8- PubChem CID
- 49830
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 169 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 4
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,250
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Related reactions
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Compound notes
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