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Chemistry

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Also known as: Nsc725286, Nsc-725286, 1,2-distearoyl-sn-glycero-3-phosphoethanolamine-n-[methoxy(polyethylene glycol)-2000] (ammonium salt)

Molecular Formula

C₁₃₃H₂₆₇N₂O₅₅P

Molecular Weight

2805.5 g/mol

InChI Key

QSWJINHFEMDVEM-OJCMNYADSA-N

1 2D Structure

PEG2000 DSPE

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

azane;[(2R)-3-[hydroxy-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

2.1.2 InChI

InChI=1S/C133H264NO55P.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-131(135)186-128-130(189-132(136)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)129-188-190(138,139)187-37-36-134-133(137)185-127-126-184-125-124-183-123-122-182-121-120-181-119-118-180-117-116-179-115-114-178-113-112-177-111-110-176-109-108-175-107-106-174-105-104-173-103-102-172-101-100-171-99-98-170-97-96-169-95-94-168-93-92-167-91-90-166-89-88-165-87-86-164-85-84-163-83-82-162-81-80-161-79-78-160-77-76-159-75-74-158-73-72-157-71-70-156-69-68-155-67-66-154-65-64-153-63-62-152-61-60-151-59-58-150-57-56-149-55-54-148-53-52-147-51-50-146-49-48-145-47-46-144-45-44-143-43-42-142-41-40-141-39-38-140-3;/h130H,4-129H2,1-3H3,(H,134,137)(H,138,139);1H3/t130-;/m1./s1

2.1.3 InChI Key

QSWJINHFEMDVEM-OJCMNYADSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)OC(=O)CCCCCCCCCCCCCCCCC.N

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)OC(=O)CCCCCCCCCCCCCCCCC.N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Nsc725286

2. Nsc-725286

3. 1,2-distearoyl-sn-glycero-3-phosphoethanolamine-n-[methoxy(polyethylene Glycol)-2000] (ammonium Salt)

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃₃H₂₆₇N₂O₅₅P
Molecular Weight	2805.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	56
Rotatable Bond Count	180
Exact Mass	2804.7928524 g/mol
Monoisotopic Mass	2803.7894976 g/mol
Topological Polar Surface Area	563 Å²
Heavy Atom Count	191
Formal Charge	0
Complexity	3020
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2