LW 10121

HCID 3083005

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Basic information

CAS: 123072-56-0
Standard SMILES: CN(CCN(C)C(=O)C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OC1OC(COS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-])C(COS(=O)(=O)[O-])OS(=O)(=O)[O-])C(=O)C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OC1OC(COS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C1OS(=O)(=O)[O-])C(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: ROTSAKHUPARYKC-UHFFFAOYSA-A
Molecular formula: C28H36N2Na16O70S16
Average molar mass: 2,401.5 g/mol
Monoisotopic mass: 2,399.3213198

Overview

RN given for hexadecasodium salt; structure in first source

Names & identifiers

Preferred name: LW 10121
IUPAC: hexadecasodium;[1-[2-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-2-oxo-1-sulfonatooxyethyl]-3,4-disulfonatooxy-2-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate

Names & synonyms

LW 10121LW-10121123072-56-0RefChem:154453Hexadecasodium;[2-[6-[methyl-[2-[methyl-[2,3,5,6-tetrasulfonatooxy-4-[3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl]amino]-6-oxo-1,2,4,5-tetrasulfonatooxyhexan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate

Database identifiers

CAS: 123072-56-0
PubChem CID: 3083005

Properties

Computed structural properties

Topological polar surface area: 1,270 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 70
Rotatable bonds: 35
Heavy atoms: 132
Formal charge: 0
Complexity: 4,780

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