Basic information
- CAS
93480-01-4- Standard SMILES
COc1ccc(C)cc1Nc1cc(S(O)(O)O)c(N)c2c1C(=O)[C@H]1C=CC=C[C@@H]1C2=O- InChIKey
XSJZDQSLPOTPFY-STQMWFEESA-N- Molecular formula
- C22H22N2O6S
- Average molar mass
- 442.5 g/mol
- Monoisotopic mass
- 442.1198576
Names & identifiers
- Preferred name
- (4aS,9aS)-5-amino-8-(2-methoxy-5-methylanilino)-6-(trihydroxy-lambda4-sulfanyl)-4a,9a-dihydroanthracene-9,10-dione
- IUPAC
- (4aS,9aS)-5-amino-8-(2-methoxy-5-methylanilino)-6-(trihydroxy-λ4-sulfanyl)-4a,9a-dihydroanthracene-9,10-dione
Database identifiers
- CAS
93480-01-4- PubChem CID
- 3086366
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 780
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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