Basic information
- CAS
144210-46-8- Standard SMILES
Nc1ccc(CCNCC(O)C(O)C(O)C(O)COC2OC(COC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C(O)C3O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)cc1- InChIKey
DYPLLQKTQQXLKA-FHETWLIKSA-N- Molecular formula
- C50H84N2O35
- Average molar mass
- 1,273.2 g/mol
- Monoisotopic mass
- 1,272.4854624
Overview
structure given in first source
Names & identifiers
- Preferred name
- 1-(2-(4-Aminophenyl)ethyl)amino-1-(hexaglucosyl)deoxyglucitol
- IUPAC
- 1-[2-(4-aminophenyl)ethylamino]-6-[6-[[6-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-2,3,4,5-tetrol
- English name
- 1-(2-(4-Aminophenyl)ethyl)amino-1-(hexaglucosyl)deoxyglucitol
- Molecular formula
- C50H84N2O35
- Molecular weight
- 1273.19
Names & synonyms
1-Apeahg144210-46-81-(2-(4-Aminophenyl)ethyl)amino-1-(hexaglucosyl)deoxyglucitolRefChem:74035D-Glucitol, O-beta-D-glucopyranosyl-(1-3)-O-(O-beta-D-glucopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-6))-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl-(1-6))-O-beta-D-glucopyranosyl-(1-6)-1-((2-(4-aminophenyl)ethyl)amino)-1-deoxy-D-Glucitol, O-β-D-glucopyranosyl-(1→3)-O-[O-β-D-glucopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→6)]-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl-(1→6)]-O-β-D-glucopyranosyl-(1→6)-1-[[2-(4-aminophenyl)ethyl]amino]-1-deoxy- (9CI)
Database identifiers
- CAS
144210-46-8- PubChem CID
- 3083393
Properties
Computed structural properties
- XLogP
- -13.3
- Topological polar surface area
- 614 Ų
- Hydrogen bond donors
- 25
- Hydrogen bond acceptors
- 37
- Rotatable bonds
- 27
- Heavy atoms
- 87
- Formal charge
- 0
- Complexity
- 2,000
Physicochemical properties
- Boiling point
- 1546.6 · 1546.6±65.0 °C(Predicted)
- Density
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- pka
- 12.66 · 12.66±0.70(Predicted)
Chemistry & industry
Suppliers1 total
济南思考化学有限公司0531-0000 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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