Basic information
- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1- InChIKey
AOJJSUZBOXZQNB-UHFFFAOYSA-N- Molecular formula
- C27H29NO11
- Average molar mass
- 543.5 g/mol
Overview
7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is an anthracycline.
Names & identifiers
- Preferred name
- 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
- IUPAC
- 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Names & synonyms
NSC169534Adriamycin semiquinoneNCI-C01514NSC-169534DOX base5, 10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-, mixt. with native calf thymus DNAADR (Salt/Mix)Adriamycin Fe3Cl10 HDOX HCl (Salt/Mix)Neuro_000057Neuro_000121Adriamycin-DNA hydrochloride
Show more names
7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dioneSCHEMBL233853GNF-Pf-2453CHEMBL263733SCHEMBL29354926SCHEMBL31615362CHEBI:91872AOJJSUZBOXZQNB-UHFFFAOYSA-N
Database identifiers
- PubChem CID
- 1691
- ChEMBL
CHEMBL263733- ChEBI
CHEBI:91872
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 206 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 977
Experimental & physicochemical properties
DrugsPharmaceuticals
Related reactions
2 records
Linked notes
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