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[1-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetracosoxypropan-2-yl] hexadecanoate

PubChem CID
165208646
Structure
[1-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetracosoxypropan-2-yl] hexadecanoate_small.png
Molecular Formula
Synonyms
PG O-24:0_16:0
Molecular Weight
821.2 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2022-10-10
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[1-[2,3-Dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetracosoxypropan-2-yl] hexadecanoate.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetracosoxypropan-2-yl] hexadecanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C46H93O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52-42-45(43-54-56(50,51)53-41-44(48)40-47)55-46(49)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h44-45,47-48H,3-43H2,1-2H3,(H,50,51)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

FHMWOVCHAPNEQH-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C46H93O9P
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
821.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
16.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
48
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
820.65572154 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
820.65572154 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
132 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
56
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
845
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
819.64845
Ionization Mode
negative
Retention Time
13.24
Top 5 Peaks

819.6484 100

255.2323 90.09

369.373 25.03

152.9958 5.01

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6 Information Sources

CONTENTS