4-Aminobenzenediazonium ouabain
Basic information
- CAS
83859-88-5- Standard SMILES
C[C@@H]1O[C@@H](OC2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)C(C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)CN(c2ccc([N+]#N)cc2)C[C@H]1O- InChIKey
WVMAVCNXVWRVOS-VZUQLZRNSA-N- Molecular formula
- C35H48N3O10+
- Average molar mass
- 670.8 g/mol
- Monoisotopic mass
- 670.33396974
Overview
RN from first source; RN given refers to (2R-(2alpha,6alpha,7beta))-isomer
Names & identifiers
- Preferred name
- 4-Aminobenzenediazonium ouabain
- IUPAC
- 4-[(2R,6R,7S)-6-hydroxy-7-methyl-2-[[(1R,5S,8R,9S,10R,11R,13R,14S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-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]oxy]-1,4-oxazepan-4-yl]benzenediazonium
- English name
- 4-aminobenzenediazonium ouabain
- Molecular formula
- C35H48N3O10+
- Molecular weight
- 670.76972
Names & synonyms
Abd-ouabain4-Aminobenzenediazonium ouabain83859-88-5RefChem:97831Benzenediazonium, 4-(2-(((1beta,3beta,5beta,11alpha,14beta)-20,23-epoxy-1,5,11,14,19-tetrahydroxy-23-oxo-24-norchol-20(22)-en-3-yl)oxy)hexahydro-6-hydroxy-7-methyl-1,4-oxazepin-4-yl)-, (2R-(2alpha,6alpha,7beta))-
Database identifiers
- CAS
83859-88-5- PubChem CID
- 129011010
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 198 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 48
- Formal charge
- 1
- Complexity
- 1,330
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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