Basic information
- CAS
7400-89-7- Standard SMILES
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3.O=S(=O)(O)O- InChIKey
OWOIEGWFRSGEGR-VOMIJIAVSA-N- Molecular formula
- C21H23NO10S
- Average molar mass
- 481.5 g/mol
- Monoisotopic mass
- 481.1042671
Names & identifiers
- Preferred name
- Hydrastine sulfate
- IUPAC
- (3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;sulfuric acid
Names & synonyms
Hydrastine sulfateNSC344047400-89-7CHEMBL1993885DTXSID20995287NSC-34404Sulfuric acid--(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-one (1/1)Sulfuric acid--6,7-dimethoxy-3-(6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-benzofuran-1(3H)-one (1/1)
Database identifiers
- CAS
7400-89-7- PubChem CID
- 234445
- DTXSID
DTXSID20995287- ChEMBL
CHEMBL1993885
Properties
Computed structural properties
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 3
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 683
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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