[(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate

C40H82NO6P — CID 134737725

IUPAC[(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C40H82NO6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-40(43)41-38(37-47-48(44,45)46)39(42)35-33-31-29-27-12-10-8-6-4-2/h38-39,42H,3-37H2,1-2H3,(H,41,43)(H2,44,45,46)/t38-,39+/m0/s1
InChIKeyIEUHWRCXTKSIKE-ZESVVUHVSA-N
MW704.07 g/mol
LogP12.24
Rot. Bonds39

About [(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate

[(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate (PubChem CID 134737725) has the molecular formula C40H82NO6P and a molecular weight of 704.07 g/mol. Its IUPAC name is [(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate
PubChem CID134737725
Molecular FormulaC40H82NO6P
Molecular Weight704.07 g/mol
Exact Mass703.59
IUPAC Name[(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C40H82NO6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-40(43)41-38(37-47-48(44,45)46)39(42)35-33-31-29-27-12-10-8-6-4-2/h38-39,42H,3-37H2,1-2H3,(H,41,43)(H2,44,45,46)/t38-,39+/m0/s1
InChIKeyIEUHWRCXTKSIKE-ZESVVUHVSA-N
XLogP12.24
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.07
LogP ≤ 512.24
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

[3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate
CID 139035392
[(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 [3-hydroxy-2-(tridecanoylamino)tetracosyl] hydrogen phosphate
CID 165242808
2-aminoethyl [2-(docosanoylamino)-3-hydroxydodecyl] hydrogen phosphate
CID 165313511
2-aminoethyl [2-(henicosanoylamino)-3-hydroxyheptadecyl] hydrogen phosphate
CID 165289303

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate?
The IUPAC name of [(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate (CID 134737725) is [(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate?
The canonical SMILES for [(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)CCCCCCCCCCC.
What is the InChIKey of [(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate?
The InChIKey is IEUHWRCXTKSIKE-ZESVVUHVSA-N. The full InChI is InChI=1S/C40H82NO6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-40(43)41-38(37-47-48(44,45)46)39(42)35-33-31-29-27-12-10-8-6-4-2/h38-39,42H,3-37H2,1-2H3,(H,41,43)(H2,44,45,46)/t38-,39+/m0/s1.
What are the key properties of [(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate?
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate has a molecular weight of 704.07 g/mol, XLogP of 12.24, 39 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate is sourced from PubChem (CID 134737725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).