Basic information
- CAS
97858-99-6- 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](OC2CCCCO2)[C@H](C)O1- InChIKey
KMSKQZKKOZQFFG-GWWWOGIDSA-N- Molecular formula
- C32H37NO12
- Average molar mass
- 627.6 g/mol
- Monoisotopic mass
- 627.23157562
Names & identifiers
- Preferred name
- 4'-Epitetrahydropyranyladriamycin
- IUPAC
- (7S,9S)-7-[(2R,4S,5R,6S)-4-amino-6-methyl-5-(oxan-2-yloxy)oxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Names & synonyms
4'-Epitetrahydropyranyladriamycin97858-99-65,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-4-O-(tetrahydro-2H-pyran-2-yl)-alpha-L-arabino-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-(8alpha,10alpha))-
Database identifiers
- CAS
97858-99-6- PubChem CID
- 178990
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 204 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,120
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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