Basic information
- CAS
64842-75-7- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1- InChIKey
QAFPIRVGDWNCDV-VGBVRHCVSA-N- Molecular formula
- C27H28O11
- Average molar mass
- 528.5 g/mol
- Monoisotopic mass
- 528.16316171
Names & identifiers
- Preferred name
- 3'-Hydroxydaunorubicin
- IUPAC
- (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Names & synonyms
3'-Hydroxydaunorubicin64842-75-7NSC 284682NSC284682(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dioneCHEMBL3230211SCHEMBL24711207(1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,6-dideoxy-alpha-L-lyxo-hexopyranoside(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione5,12-Naphthacenedione, 8-acetyl-10-((2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-cis)-
Database identifiers
- CAS
64842-75-7- PubChem CID
- 72518
- ChEMBL
CHEMBL3230211- Nikkaji
- J395.087E
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 180 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 4
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 955
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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