hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,5,6-tetrasulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-3,4-disulfonatooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate
Basic information
- CAS
123072-48-0- Standard SMILES
O=C(NCCCCCCCCCCCCNC(=O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]- InChIKey
CVOGVYCFXXBYCU-YBHHRFKPSA-A- Molecular formula
- C36H52N2Na16O70S16
- Average molar mass
- 2,513.7 g/mol
- Monoisotopic mass
- 2,511.4465203
Names & identifiers
- Preferred name
- hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,5,6-tetrasulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-3,4-disulfonatooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate
- IUPAC
- hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[12-[[(2R,3S,4R,5R)-2,3,5,6-tetrasulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]dodecylamino]ethyl]-3,4-disulfonatooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate
Names & synonyms
LW 10079123072-48-0DTXSID50153858Hexadecasodium [(dodecane-1,12-diyl)bis(azanediyl)-(2R,3R,4S,5R)-6-oxo-3-({(2S,3R,4S,5S,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl}oxy)hexane-6,1,2,4,5-pentayl] octasulfate
Database identifiers
- CAS
123072-48-0- PubChem CID
- 5487984
- DTXSID
DTXSID50153858
Properties
Computed structural properties
- Topological polar surface area
- 1,290 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 70
- Rotatable bonds
- 45
- Heavy atoms
- 140
- Formal charge
- 0
- Complexity
- 4,910
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Compound notes
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