4-Demethyl-6-O-methyldoxorubicin
Basic information
- CAS
97777-78-1- Standard SMILES
COc1c2c(c(O)c3c1C(OC1CC(N)C(O)C(C)O1)C(O)(C(=O)CO)CC3)C(=O)c1cccc(O)c1C2=O- InChIKey
LAJAGOZPADGZRF-UHFFFAOYSA-N- Molecular formula
- C27H29NO11
- Average molar mass
- 543.5 g/mol
- Monoisotopic mass
- 543.17406074
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-Demethyl-6-O-methyldoxorubicin
- IUPAC
- 10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-1,6,9-trihydroxy-9-(2-hydroxyacetyl)-11-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
- English name
- 4-demethyl-6-O-methyldoxorubicin
- Molecular formula
- C27H29NO11
- Molecular weight
- 543.522
Names & synonyms
4-Demethyl-6-O-methyldoxorubicin97777-78-1RefChem:98711DTXSID109136572,5,10-trihydroxy-2-(hydroxyacetyl)-12-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-8-(hydroxyacetyl)-7,8,9,10-tetrahydro-11-methoxy-1,6,8-trihydroxy-5,12-Naphthacenedione, 10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-1,6,8-trihydroxy-8-(hydroxyacetyl)-11-methoxy-, (8S-cis)-(8S)-10α-[(3-Amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-1,6,8α-trihydroxy-11-methoxy-8β-(2-hydroxyacetyl)-5,12-naphthacenedione
Database identifiers
- CAS
97777-78-1- PubChem CID
- 126902
- DTXSID
DTXSID10913657
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
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…