Doxorubicin deriv.
Basic information
- CAS
96441-28-0- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC2C(OC3COCC(C#N)N32)C(C)O1- InChIKey
IHOCODSXQYBUAX-UHFFFAOYSA-N- Molecular formula
- C32H32N2O12
- Average molar mass
- 636.6 g/mol
- Monoisotopic mass
- 636.19552446
Names & identifiers
- Preferred name
- Doxorubicin deriv.
- IUPAC
- 6-methyl-4-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane-13-carbonitrile
Names & synonyms
96441-28-0Doxorubicin deriv.Oxazolocyanomorpholino adriamycinOxazolo-cyanomorpholino derivative of doxorubicin1H-Pyrano(4',3':4,5)oxazolo(2,3-c)(1,4)oxazine-6-carbonitrile, 3-((1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1-naphthacenyl)oxy)octahydro-1-methyl-DTXSID90914506NSC373232NSC639652NSC639653NSC-373232NSC-639652NSC-639653
Show more names
1-Methyl-3-{[3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}octahydro-1H-pyrano[4',3':4,5][1,3]oxazolo[2,3-c][1,4]oxazine-6-carbonitrile5, 10-[[3(5),4-anhydro-3-(3-cyano-5-hydroxy-4-morpholinyl)-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-
Database identifiers
- CAS
96441-28-0- PubChem CID
- 150423
- DTXSID
DTXSID90914506
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 205 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 5
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,290
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Compound notes
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