Endotoxin

Synopsis, Chemistry

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1 JP Standards, 1 Other Ref. Standards

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Also known as: Chembl3351088

Molecular Formula

C₉₃H₁₇₅N₂O₂₁P

Molecular Weight

1688.4 g/mol

InChI Key

HSNYRLYFFRIIEC-UHFFFAOYSA-N

1 2D Structure

Endotoxin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[6-[3-(3-dodecanoyloxytetradecanoylamino)-6-(hydroxymethyl)-5-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]oxy-2-hydroxy-3-(3-hydroxytetradecanoylamino)oxan-4-yl] 3-hydroxytetradecanoate

2.1.2 InChI

InChI=1S/C93H175N2O21P/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(102)110-78(66-60-54-48-42-35-29-23-17-11-5)72-86(104)113-91-89(95-82(100)71-77(65-59-53-47-41-34-28-22-16-10-4)109-83(101)67-61-55-49-43-36-30-24-18-12-6)93(112-80(74-96)90(91)116-117(106,107)108)115-87-73-79(111-85(103)70-76(98)64-58-52-46-40-33-27-21-15-9-3)88(92(105)114-87)94-81(99)69-75(97)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-93,96-98,105H,7-74H2,1-6H3,(H,94,99)(H,95,100)(H2,106,107,108)

2.1.3 InChI Key

HSNYRLYFFRIIEC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(C(OC(C1OP(=O)(O)O)CO)OC2CC(C(C(O2)O)NC(=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl3351088

2.3 Create Date

2009-11-19

3 Chemical and Physical Properties

Molecular Formula	C₉₃H₁₇₅N₂O₂₁P
Molecular Weight	1688.4 g/mol
XLogP3	28.5
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	85
Exact Mass	1687.24249759 g/mol
Monoisotopic Mass	1687.24249759 g/mol
Topological Polar Surface Area	339 Å²
Heavy Atom Count	117
Formal Charge	0
Complexity	2460
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	13
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1