Basic information
- CAS
70559-01-2- Standard SMILES
CCC1(O)CCc2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(OC2CC(N(C)C)C(O)C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=O- InChIKey
ARWQKOSWMQNCLS-UHFFFAOYSA-N- Molecular formula
- C36H48N2O11
- Average molar mass
- 684.8 g/mol
- Monoisotopic mass
- 684.32581035
Overview
Roseorubicin B is a quinone and a member of tetracenes.
Names & identifiers
- Preferred name
- Roseorubicin B
- IUPAC
- 10-[4-(dimethylamino)-5-[4-(dimethylamino)-5-hydroxy-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
- English name
- Roseorubicin B
- Molecular formula
- C36H48N2O11
- Molecular weight
- 684.78
Names & synonyms
Roseorubicin BBRN 141757270559-01-25,12-Naphthacenedione, 7,8,9,10-tetrahydro-8-ethyl-1,6,8,11-tetrahydroxy-7-((2,3,6-trideoxy-3-(dimethylamino)-4-O-(2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)-alpha-L-lyxo-hexopyranosyl)oxy)-, (7R-trans)-10-[4-(dimethylamino)-5-[4-(dimethylamino)-5-hydroxy-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-hydroxy-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:179914orb3024889DTXSID00990790CHEBI:197961TN100322-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(dimethylamino)-4-O-[2,3,6-trideoxy-3-(dimethylamino)hexopyranosyl]hexopyranoside
Show more names
5,12-Naphthacenedione, 8-ethyl-7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-7-[[2,3,6-trideoxy-3-(dimethylamino)-4-O-[2,3,6-trideoxy-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]-α-L-lyxo-hexopyranosyl]oxy]-, (7R,8R)- (9CI)
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 179 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,210
Physicochemical properties
- Boiling point
- 806.6 · 806.6±65.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 6.48 · 6.48±0.60(Predicted)
Chemistry & industry
Suppliers2 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…