Basic information
- CAS
11016-72-1- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1- InChIKey
STQGQHZAVUOBTE-UHFFFAOYSA-N- Molecular formula
- C27H29NO10
- Average molar mass
- 527.5 g/mol
- Monoisotopic mass
- 527.17914612
Overview
9-acetyl-7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is an anthracycline.
Names & identifiers
- Preferred name
- 3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside
- IUPAC
- 9-acetyl-7-(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
- daunorubicin semiquinone radicals
- Molecular formula
- C27H29NO10
- Molecular weight
- 527.53
Names & synonyms
DTXSID708602593-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranosideRefChem:1067256DTXCID1019682273610-99-89-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dioneDaunorubicin semiquinone radicalsDaunorubicin mixt. with native calf thymus DNARubomycinDaunorubicin semiquinoneDaunomycineDaunomycin semiquinone radical
Show more names
5,12-Naphthacenedione, 8-acetyl-10-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, radical ion(1-), (8S,10S)- (9CI)
Daunorubicin radical ion(1-)5, 8-acetyl-10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-cis)-, mixt. with calf thymus cross-linked DNA5, 8-acetyl-10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-cis)-, mixt. with denatured calf thymus DNAOndena (Salt/Mix)Neuro_000035Daunorubicin hydrochloride DNADR-1SCHEMBL5941450
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
Physicochemical properties
- Boiling point
- 770 · 770.0±60.0 °C(Predicted)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- 7.39 · 7.39±0.60(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 9-acetyl-7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is an anthracycline.
Related reactions
0 records
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Compound notes
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