6'-O-4-Azidobenzoylatractyloside
Basic information
- CAS
83579-68-4- Standard SMILES
C=C1C2CCC3C4(C)CC(OC5OC(COC(=O)c6ccc(N=[N+]=[N-])cc6)C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)C1O.[K+].[K+]- InChIKey
URFQPLVDKMKARK-UHFFFAOYSA-L- Molecular formula
- C37H47K2N3O17S2
- Average molar mass
- 948.1 g/mol
- Monoisotopic mass
- 947.1621024
Overview
structure given in first source
Names & identifiers
- Preferred name
- 6'-O-4-Azidobenzoylatractyloside
- IUPAC
- dipotassium;[2-[(4-azidobenzoyl)oxymethyl]-6-[(5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)oxy]-5-(3-methylbutanoyloxy)-3-sulfonatooxyoxan-4-yl] sulfate
Names & synonyms
Pab-atr83579-68-46'-O-4-Azidobenzoylatractyloside6'-O-para-Azidobenzoyl-atractylosideRefChem:103665dipotassium;[2-[(4-azidobenzoyl)oxymethyl]-6-[(5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)oxy]-5-(3-methylbutanoyloxy)-3-sulfonatooxyoxan-4-yl] sulfate19-Norkaur-16-en-18-oic acid, 2-((6-O-(4-azidobenzoyl)-2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl)oxy)-15-hydroxy-, dipotassium salt, labeled with carbon-14, (2beta,4alpha,15alpha)-
Database identifiers
- CAS
83579-68-4- PubChem CID
- 196254
Properties
Computed structural properties
- Topological polar surface area
- 293 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 14
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,860
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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