4'-Epidaunomycin
Basic information
- CAS
75444-29-0- 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](N)[C@H](O)[C@@H](C)O1- InChIKey
STQGQHZAVUOBTE-HQXHJQOISA-N- Molecular formula
- C27H29NO10
- Average molar mass
- 527.5 g/mol
- Monoisotopic mass
- 527.17914612
Overview
RN given refers to (beta-D)-(8S-cis)-isomer; structure given in first source
Names & identifiers
- Preferred name
- 4'-Epidaunomycin
- IUPAC
- (7S,9S)-9-acetyl-7-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
- English name
- 4'-epidaunomycin
- Molecular formula
- C27H29NO10
- Molecular weight
- 527.51986
Names & synonyms
4'-Epidaunomycin4'-epi-Daunomycin75444-29-0RefChem:9117435,12-Naphthacenedione, 8-acetyl-10-((3-amino-2,3,6-trideoxy-beta-D-aralino-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-cis)-
Database identifiers
- CAS
75444-29-0- PubChem CID
- 153753
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 186 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 4
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 960
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Compound notes
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