Basic information
- CAS
57819-79-1- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1- InChIKey
AOJJSUZBOXZQNB-PSNOLWQVSA-N- Molecular formula
- C27H29NO11
- Average molar mass
- 543.5 g/mol
- Monoisotopic mass
- 543.17406074
Names & identifiers
- Preferred name
- (8S-cis)-10-((3-Amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione
- IUPAC
- (7S,9S)-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Names & synonyms
57819-79-1Doxorubicin, beta anomerCHEMBL386524SCHEMBL13097433GNF-PF-1145DTXSID509733963,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranosideNCGC00024415-34(8S-cis)-10-((3-Amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione(1S,3S)-3,5,12-Trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranoside5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-
Database identifiers
- CAS
57819-79-1- PubChem CID
- 83979
- DTXSID
DTXSID50973396- ChEMBL
CHEMBL386524
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 206 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 977
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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