Phosphorylated Hexaacyl Disaccharide

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Also known as: 5a35gqs15r, 252042-59-4, Phosphorylated hexaacyl disaccharide, [(2r,3s,4r,5r,6r)-2-(hydroxymethyl)-3-phosphonooxy-5-[[(3r)-3-tetradecanoyloxytetradecanoyl]amino]-6-[(2r,3s,4r,5r)-2,3,4-trihydroxy-6-oxo-5-[[(3r)-3-tetradecanoyloxytetradecanoyl]amino]hexoxy]oxan-4-yl] (3r)-3-tetradecanoyloxytetradecanoate, D-glucose, 2-deoxy-6-o-(2-deoxy-3-o-((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)-2-(((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)amino)-4-o-phosphono-.beta.-d-glucopyranosyl)-2-(((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)amino)-, D-glucose, 2-deoxy-6-o-(2-deoxy-3-o-((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)-2-(((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)amino)-4-o-phosphono-beta-d-glucopyranosyl)-2-(((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)amino)-

Molecular Formula

C₉₆H₁₈₁N₂O₂₁P

Molecular Weight

1730.4 g/mol

InChI Key

UWZZPPFXKHHIMQ-QXFLKPNTSA-N

FDA UNII

5A35GQS15R

1 2D Structure

Phosphorylated Hexaacyl Disaccharide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-3-phosphonooxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-6-[(2R,3S,4R,5R)-2,3,4-trihydroxy-6-oxo-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]hexoxy]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

2.1.2 InChI

InChI=1S/C96H181N2O21P/c1-7-13-19-25-31-37-40-46-52-58-64-70-87(104)114-79(67-61-55-49-43-34-28-22-16-10-4)73-85(102)97-82(76-99)92(108)93(109)83(101)78-113-96-91(98-86(103)74-80(68-62-56-50-44-35-29-23-17-11-5)115-88(105)71-65-59-53-47-41-38-32-26-20-14-8-2)95(94(84(77-100)117-96)119-120(110,111)112)118-90(107)75-81(69-63-57-51-45-36-30-24-18-12-6)116-89(106)72-66-60-54-48-42-39-33-27-21-15-9-3/h76,79-84,91-96,100-101,108-109H,7-75,77-78H2,1-6H3,(H,97,102)(H,98,103)(H2,110,111,112)/t79-,80-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-/m1/s1

2.1.3 InChI Key

UWZZPPFXKHHIMQ-QXFLKPNTSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)NC1C(C(C(OC1OCC(C(C(C(C=O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O)O)O)CO)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@H]([C@H]([C@@H]([C@H](C=O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O)O)O)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

2.2 Other Identifiers

2.2.1 UNII

5A35GQS15R

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 5a35gqs15r

2. 252042-59-4

3. Phosphorylated Hexaacyl Disaccharide

4. [(2r,3s,4r,5r,6r)-2-(hydroxymethyl)-3-phosphonooxy-5-[[(3r)-3-tetradecanoyloxytetradecanoyl]amino]-6-[(2r,3s,4r,5r)-2,3,4-trihydroxy-6-oxo-5-[[(3r)-3-tetradecanoyloxytetradecanoyl]amino]hexoxy]oxan-4-yl] (3r)-3-tetradecanoyloxytetradecanoate

5. D-glucose, 2-deoxy-6-o-(2-deoxy-3-o-((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)-2-(((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)amino)-4-o-phosphono-.beta.-d-glucopyranosyl)-2-(((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)amino)-

6. D-glucose, 2-deoxy-6-o-(2-deoxy-3-o-((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)-2-(((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)amino)-4-o-phosphono-beta-d-glucopyranosyl)-2-(((3r)-1-oxo-3-((1-oxotetradecyl)oxy)tetradecyl)amino)-

2.4 Create Date

2020-01-16

3 Chemical and Physical Properties

Molecular Formula	C₉₆H₁₈₁N₂O₂₁P
Molecular Weight	1730.4 g/mol
XLogP3	29.1
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	92
Exact Mass	1730.29280262 g/mol
Monoisotopic Mass	1729.28944778 g/mol
Topological Polar Surface Area	347 Å²
Heavy Atom Count	120
Formal Charge	0
Complexity	2500
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1