4'-O-Methyldoxorubicin

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Basic information

CAS: 77121-90-5
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](OC)[C@H](C)O1
InChIKey: TUEYGBZZQFXBOS-PODHPLMESA-N
Molecular formula: C28H31NO11
Average molar mass: 557.5 g/mol
Monoisotopic mass: 557.1897108

Overview

RN given refers to parent cpd(L-lyxo)-(8S-cis)-isomer

Names & identifiers

Preferred name: 4'-O-Methyldoxorubicin
IUPAC: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

Names & synonyms

4'-O-Methyldoxorubicin77121-90-5RefChem:96076CCRIS 1432NSC 301477(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dioneCHEMBL3230576SCHEMBL295755653-Glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-naphthacenyl 3-amino-2,3,6-trideoxy-4-O-methylhexopyranoside5,12-Naphthacenedione, (10-(3-amino-2,3,6-trideoxy-4-O-methyl-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-

Database identifiers

CAS: 77121-90-5
PubChem CID: 100443
ChEMBL: CHEMBL3230576

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 195 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 12
Rotatable bonds: 6
Heavy atoms: 40
Formal charge: 0
Complexity: 993

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Compound notes

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