N-[1,2,3-Trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]hexopyranosylamine
Basic information
- CAS
66568-82-9- Standard SMILES
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC1OC(CO)C(O)C(O)C1O)CC2- InChIKey
ACIAPWKOTHFOAA-XQMHFWANSA-N- Molecular formula
- C26H33NO9S
- Average molar mass
- 535.6 g/mol
- Monoisotopic mass
- 535.1876028
Names & identifiers
- Preferred name
- N-[1,2,3-Trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]hexopyranosylamine
- IUPAC
- (7S)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one
Names & synonyms
NSC221659DTXSID00985166NSC186308NSC-186308NSC-221659Benzo[a]heptalen-9(5H)-one,7-dihydro-7-(.beta.-D-mannopyranosylamino)-1,2,3-trimethoxy-10-(methylthio)-, (S)-N-[(7S)-1,2,3-Trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]hexopyranosylamineN-[1,2,3-Trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]hexopyranosylamine
Database identifiers
- CAS
66568-82-9- PubChem CID
- 302371
- DTXSID
DTXSID00985166
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 172 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 7
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 924
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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