[3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate

C42H86NO6P — CID 139035392

IUPAC[3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H86NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44H,3-39H2,1-2H3,(H,43,45)(H2,46,47,48)
InChIKeyDKGXSZRQWMDPQX-UHFFFAOYSA-N
MW732.12 g/mol
LogP13.02
Rot. Bonds41

About [3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate

[3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate (PubChem CID 139035392) has the molecular formula C42H86NO6P and a molecular weight of 732.12 g/mol. Its IUPAC name is [3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate
PubChem CID139035392
Molecular FormulaC42H86NO6P
Molecular Weight732.12 g/mol
Exact Mass731.62
IUPAC Name[3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H86NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44H,3-39H2,1-2H3,(H,43,45)(H2,46,47,48)
InChIKeyDKGXSZRQWMDPQX-UHFFFAOYSA-N
XLogP13.02
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.12
LogP ≤ 513.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

[(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate
CID 134737725
[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)nonadecyl] dihydrogen phosphate
CID 134748252
[(2S,3R)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]octadecyl] dihydrogen phosphate
CID 134783979
[(2S,3R)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]nonadecyl] dihydrogen phosphate
CID 134728810
[(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]hexadecyl] dihydrogen phosphate
CID 134727986
diazanium;[2-(hexadecanoylamino)-3-hydroxyoctadecyl] phosphate
CID 139034384
2-aminoethyl [3-hydroxy-2-(tricosanoylamino)hexadecyl] hydrogen phosphate
CID 165195879
2-aminoethyl [2-(dodecanoylamino)-3-hydroxyoctadecyl] hydrogen phosphate
CID 165321339
2-aminoethyl [3-hydroxy-2-(tridecanoylamino)nonadecyl] hydrogen phosphate
CID 165337298
2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate
CID 165289303
2-aminoethyl [3-hydroxy-2-(tridecanoylamino)tetracosyl] hydrogen phosphate
CID 165242808
2-aminoethyl [2-(docosanoylamino)-3-hydroxydodecyl] hydrogen phosphate
CID 165313511

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate?
The IUPAC name of [3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate (CID 139035392) is [3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate.
What is the SMILES notation for [3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate?
The canonical SMILES for [3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate?
The InChIKey is DKGXSZRQWMDPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-41,44H,3-39H2,1-2H3,(H,43,45)(H2,46,47,48).
What are the key properties of [3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate?
[3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate has a molecular weight of 732.12 g/mol, XLogP of 13.02, 41 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate is sourced from PubChem (CID 139035392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).