N-(1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)hexadecanamide
Basic information
- CAS
4945-41-9- Standard SMILES
CCCCCCCCCCCCCCCC(=O)NC1CCc2cc(O)c(O)c(O)c2-c2ccc(SC)c(=O)cc21- InChIKey
FBZHXZRNIYVAEX-UHFFFAOYSA-N- Molecular formula
- C33H47NO5S
- Average molar mass
- 569.8 g/mol
- Monoisotopic mass
- 569.31749477
Names & identifiers
- Preferred name
- N-(1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)hexadecanamide
- IUPAC
- N-(1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)hexadecanamide
Names & synonyms
4945-41-9NSC642311DTXSID80964232NSC-642311NCI60_014324N-[1,2,3-Trihydroxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]hexadecanimidic acid
Database identifiers
- CAS
4945-41-9- PubChem CID
- 369944
- DTXSID
DTXSID80964232
Properties
Computed structural properties
- XLogP
- 8.1
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 16
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 913
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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