N-Benzyldaunomycin
Basic information
- CAS
70878-49-8- 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](NCc2ccccc2)[C@H](O)[C@H](C)O1- InChIKey
XINGEBYLVICECA-WJIQDEJTSA-N- Molecular formula
- C34H35NO10
- Average molar mass
- 617.6 g/mol
- Monoisotopic mass
- 617.22609631
Names & identifiers
- Preferred name
- N-Benzyldaunomycin
- IUPAC
- (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Names & synonyms
N-Benzyldaunomycin70878-49-8CCRIS 5084BRN 14173155,12-Naphthacenedione, 7,8,9,10-tetrahydro-8-acetyl-1-methoxy-10-((2,3,6-trideoxy-3-((phenylmethyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-6,8,11-trihydroxy-, (8S-cis)-CHEMBL3302180DTXSID10991152XINGEBYLVICECA-WJIQDEJTSA-N(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-(benzylamino)-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-(benzylamino)-2,3,6-trideoxyhexopyranoside
Database identifiers
- CAS
70878-49-8- PubChem CID
- 153267
- DTXSID
DTXSID10991152- ChEMBL
CHEMBL3302180- Nikkaji
- J954.222A
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 172 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 7
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,110
Related reactions
2 records
Compound notes
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