4-Demethoxyadriamycin HCl
Basic information
- CAS
64314-52-9- Standard SMILES
CC1OC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)CC(N)C1O- InChIKey
XVXGYZFARCOVHS-UHFFFAOYSA-N- Molecular formula
- C26H27NO10
- Average molar mass
- 513.5 g/mol
- Monoisotopic mass
- 513.16349606
Names & identifiers
- Preferred name
- 4-Demethoxyadriamycin HCl
- IUPAC
- 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
- English name
- Medorubicin
- Molecular formula
- C26H27NO10
- Molecular weight
- 513.49
Names & synonyms
4-Demethoxyadriamycin HCl64363-63-9NSC256438Medorubicin hydrochloride4 DMA HClCHEMBL1997266SCHEMBL31237324SCHEMBL41977927DTXSID908670683,5,12-trihydroxy-3-(hydroxyacetyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside5, 10-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-, hydrochloride5, 7-[(3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,9,11-trihydroxy-9-(hydroxyacetyl)-, hydrochloride, (7S-cis)-
Show more names
4-demethoxydoxorubicinCcris 1431Brn 6081215MedorubicinMedorubicineMedorubicina4-DemethoxyadriamycinIdarubicin Impurity 22Medorubicina [inn-spanish](7S,9S)-7-[(3-Amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,9,11-trihydroxy-9-(hydroxyacetyl)-5,12-naphthacenedione
Database identifiers
- CAS
64314-52-9、64363-63-9- PubChem CID
- 68837
- DTXSID
DTXSID90867068- ChEMBL
CHEMBL1997266
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 197 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 4
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 929
Physicochemical properties
- Boiling point
- 599.5 °C · 599.5°C (rough estimate)
- Density
- 1.3763 · 1.3763 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- pka
- 7.75 · 7.75±0.60(Predicted)
- FDA UNII
- 158 DGH9E · NU158DGH9E
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…