[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate

C44H89O9P — CID 75960225

IUPAC[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C44H89O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h42-43,45-46H,3-41H2,1-2H3,(H,48,49)
InChIKeyZADMKXCZGUSKEN-UHFFFAOYSA-N
MW793.16 g/mol
LogP12.70
Rot. Bonds45

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate (PubChem CID 75960225) has the molecular formula C44H89O9P and a molecular weight of 793.16 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate
PubChem CID75960225
Molecular FormulaC44H89O9P
Molecular Weight793.16 g/mol
Exact Mass792.62
IUPAC Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C44H89O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h42-43,45-46H,3-41H2,1-2H3,(H,48,49)
InChIKeyZADMKXCZGUSKEN-UHFFFAOYSA-N
XLogP12.70
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.16
LogP ≤ 512.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate
CID 165232909
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl] heptadecanoate
CID 165251242
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate
CID 165335136
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate
CID 165181796
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] pentadecanoate
CID 165317194
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-dodecoxypropan-2-yl] tetracosanoate
CID 165332163
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetracosoxypropan-2-yl] decanoate
CID 165310978
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] pentadecanoate
CID 165335772
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl] icosanoate
CID 52927333
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
CID 52927305
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate
CID 165286600
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] hexacosanoate
CID 165311895

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate?
The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate (CID 75960225) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate.
What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate?
The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.
What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate?
The InChIKey is ZADMKXCZGUSKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H89O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h42-43,45-46H,3-41H2,1-2H3,(H,48,49).
What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate?
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate has a molecular weight of 793.16 g/mol, XLogP of 12.70, 45 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate is sourced from PubChem (CID 75960225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).