Basic information
- CAS
119864-31-2- 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=CN(C)C)[C@H](O)[C@H](C)O1- InChIKey
ULJQQPCJMGOUAT-NSZNCJEYSA-N- Molecular formula
- C30H34N2O11
- Average molar mass
- 598.6 g/mol
- Monoisotopic mass
- 598.2162599
Names & identifiers
- Preferred name
- 3'-Desamino-3'-dimethylformamidinedoxorubicin
- IUPAC
- N'-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-N,N-dimethylmethanimidamide
- English name
- 3'-desamino-3'-dimethylformamidinedoxorubicin
- Molecular formula
- C30H34N2O11
- Molecular weight
- 598.59776
Names & synonyms
3'-Dfd3'-Desamino-3'-dimethylformamidinedoxorubicin119864-31-25,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-10-((2,3,6-trideoxy-3-(((dimethylamino)methylene)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-, (8S-cis)-
Database identifiers
- CAS
119864-31-2- PubChem CID
- 148010
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,100
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
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Compound notes
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