4-O-Methylaclacinomycin S
Basic information
- CAS
79146-62-6- Standard SMILES
CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(OC)cccc2C3=O)C1C(=O)OC- InChIKey
RMFZAQUZWCPKDW-UHFFFAOYSA-N- Molecular formula
- C37H47NO13
- Average molar mass
- 713.8 g/mol
- Monoisotopic mass
- 713.30474055
Names & identifiers
- Preferred name
- 4-O-Methylaclacinomycin S
- IUPAC
- methyl 4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5-dihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Names & synonyms
79146-62-64-O-Methylaclacinomycin S1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-2,5-dihydroxy-6,11-dioxo-2-ethyl-7-methoxy-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-alpha-L-xylo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-DTXSID201000310methyl 2-ethyl-2,5-dihydroxy-7-methoxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-(2,6-dideoxyhexopyranosyl)-3-(dimethylamino)hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
Database identifiers
- CAS
79146-62-6- PubChem CID
- 157378
- DTXSID
DTXSID201000310
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 191 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 9
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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