Basic information
- CAS
70559-00-1- Standard SMILES
CCC1(O)CCc2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(OC2CC(N(C)C)C(OC4CC(O)C(OC5CCC(OC6CCC(O)C(C)O6)C(C)O5)C(C)O4)C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=O- InChIKey
IWFXKTHFKLCDQJ-UHFFFAOYSA-N- Molecular formula
- C54H78N2O18
- Average molar mass
- 1,043.2 g/mol
- Monoisotopic mass
- 1,042.52496364
Names & identifiers
- Preferred name
- Roseorubicin A
- IUPAC
- 10-[4-(dimethylamino)-5-[4-(dimethylamino)-5-[4-hydroxy-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Names & synonyms
Roseorubicin ABRN 141907370559-00-110-[4-(dimethylamino)-5-[4-(dimethylamino)-5-[4-hydroxy-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione10-(4-(dimethylamino)-5-(4-(dimethylamino)-5-(4-hydroxy-5-(5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dioneRefChem:1799135,12-Naphthacenedione, 7,8,9,10-tetrahydro-8-ethyl-1,6,8,11-tetrahydroxy-7-((O-2,3,6-trideoxy-alpha-L-threo-hexopyranosyl-(1-4)-O-2,3,6-trideoxy-alpha-L-threo-hexopyranosyl-(1-4)-O-2,6-dideoxy-alpha-L-lyxo-hexopyranosyl-(1-4)-O-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl-(1-4)-2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, (7R-trans)-orb3024603SCHEMBL29884271TN10318
Database identifiers
- CAS
70559-00-1- PubChem CID
- 153261
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 254 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 13
- Heavy atoms
- 74
- Formal charge
- 0
- Complexity
- 1,900
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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