DT 5461

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Basic information

CAS: 123598-19-6
Standard SMILES: CCCCCCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OC(CC(=O)O)CC(=O)O)[C@H](NC(=O)CCCCCCCCCCCCC)[C@@H](OC(=O)CNC(=O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)CNC(=O)CCCCCCCCCCC
InChIKey: UJHMVJBHIMKLDF-BBAFUJFLSA-N
Molecular formula: C73H133N4O22P
Average molar mass: 1,449.8 g/mol
Monoisotopic mass: 1,448.91490888

Overview

structure given in first source; DT-5461a is the monomeglumine salt

Names & identifiers

Preferred name: DT 5461
IUPAC: 3-[(2S,3R,4R,5S,6R)-4-[2-(dodecanoylamino)acetyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[2-(dodecanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-(tetradecanoylamino)oxan-2-yl]oxypentanedioic acid

Names & synonyms

DT 5461DT-5461123598-19-6Pentanedioic acid, 3-((2-deoxy-6-O-(2-deoxy-3-O-(((1-oxododecyl)amino)acetyl)-2-((1-oxotetradecyl)amino)-4-O-phosphono-beta-D-glucopyranosyl)-3-O-(((1-oxododecyl)amino)acetyl)-2-((1-oxotetradecyl)amino)-alpha-D-glucopyranosyl)oxy)-RefChem:135873DT-5461a3-[(2S,3R,4R,5S,6R)-4-[2-(dodecanoylamino)acetyl]oxy-6-[[(2R,3R,4R,5S,6R)-4-[2-(dodecanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-(tetradecanoylamino)oxan-2-yl]oxypentanedioic acidorb32359611,3-Dicarboxyisopropyl-2-deoxy-6-O-(2-deoxy-3-O(N-dodecanoylglycyl)-4-O-phosphono-2-tetradecanoylamino-beta-D-glucopyranosyl)-3-O-(N-dodecanoylglycyl)-2-tetradecanoylamino-alpha-D-glucopyranoside

Database identifiers

CAS: 123598-19-6
PubChem CID: 119592
Nikkaji: J449.321D

Properties

Computed structural properties

XLogP: 15.9
Topological polar surface area: 388 Å²
Hydrogen bond donors: 10
Hydrogen bond acceptors: 22
Rotatable bonds: 66
Heavy atoms: 100
Formal charge: 0
Complexity: 2,250

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Compound notes

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