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Sodium (2R)-2,3-bis(hexadecanoyloxy)propyl 2-{4-[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]butanamido}ethyl phosphate

PubChem CID
46907826
Structure
Sodium (2R)-2,3-bis(hexadecanoyloxy)propyl 2-{4-[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]butanamido}ethyl phosphate_small.png
Molecular Formula
Synonyms
  • 384835-50-1
  • Sodium (2R)-2,3-bis(hexadecanoyloxy)propyl 2-{4-[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]butanamido}ethyl phosphate
  • sodium;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoylamino]ethyl phosphate
  • 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-[4-(p-maleimidophenyl)butyramide] (sodium salt)
  • DTXSID50677160
Molecular Weight
955.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2010-10-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Sodium (2R)-2,3-bis(hexadecanoyloxy)propyl 2-{4-[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]butanamido}ethyl phosphate.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, MMFF94s unsupported element, too flexible, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoylamino]ethyl phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C51H85N2O11P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-50(57)61-42-46(64-51(58)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)43-63-65(59,60)62-41-40-52-47(54)31-29-30-44-34-36-45(37-35-44)53-48(55)38-39-49(53)56;/h34-39,46H,3-33,40-43H2,1-2H3,(H,52,54)(H,59,60);/q;+1/p-1/t46-;/m1./s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

REKODAHLWDSEBQ-FYQWNKFKSA-M
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCC1=CC=C(C=C1)N2C(=O)C=CC2=O)OC(=O)CCCCCCCCCCCCCCC.[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C51H84N2NaO11P
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

384835-50-1

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
955.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
45
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
954.57104278 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
954.57104278 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
178 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
66
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1360
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Chemical Vendors

6 Information Sources

  1. EPA DSSTox
    Sodium (2R)-2,3-bis(hexadecanoyloxy)propyl 2-{4-[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]butanamido}ethyl phosphate
    https://comptox.epa.gov/dashboard/DTXSID50677160
  2. Wikidata
    Sodium (2R)-2,3-bis(hexadecanoyloxy)propyl 2-{4-[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]butanamido}ethyl phosphate
    https://www.wikidata.org/wiki/Q82600099
  3. PubChem
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