2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate

C46H89N2O7P — CID 165314309

IUPAC2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate
SMILESCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H89N2O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-43(49)41-46(51)48-44(42-55-56(52,53)54-40-39-47)45(50)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h14,16,28,30,36,38,43-45,49-50H,3-13,15,17-27,29,31-35,37,39-42,47H2,1-2H3,(H,48,51)(H,52,53)/b16-14+,30-28+,38-36+
InChIKeyWENZTNOIMBQSPC-LOXIQTPCSA-N
MW813.20 g/mol
LogP12.09
Rot. Bonds43

About 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate (PubChem CID 165314309) has the molecular formula C46H89N2O7P and a molecular weight of 813.20 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate
PubChem CID165314309
Molecular FormulaC46H89N2O7P
Molecular Weight813.20 g/mol
Exact Mass812.64
IUPAC Name2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate
SMILESCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H89N2O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-43(49)41-46(51)48-44(42-55-56(52,53)54-40-39-47)45(50)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h14,16,28,30,36,38,43-45,49-50H,3-13,15,17-27,29,31-35,37,39-42,47H2,1-2H3,(H,48,51)(H,52,53)/b16-14+,30-28+,38-36+
InChIKeyWENZTNOIMBQSPC-LOXIQTPCSA-N
XLogP12.09
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.20
LogP ≤ 512.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate
CID 165333857
2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)icosa-4,8-dienyl] hydrogen phosphate
CID 165228913
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyoctadecanoylamino)icosa-4,8,12-trienyl] hydrogen phosphate
CID 165203550
2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxytetracosanoylamino)tetracosa-4,8-dienyl] hydrogen phosphate
CID 165224942
2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate
CID 165277556
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
CID 165279660
2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)tetracosa-4,8-dienyl] hydrogen phosphate
CID 165295138
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
CID 165331302
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate
CID 165218230
2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate
CID 165213403
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxytricosanoylamino)pentacosa-4,8,12-trienyl] hydrogen phosphate
CID 165274333
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate
CID 165217998

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate (CID 165314309) is 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate is CCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate?
The InChIKey is WENZTNOIMBQSPC-LOXIQTPCSA-N. The full InChI is InChI=1S/C46H89N2O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-43(49)41-46(51)48-44(42-55-56(52,53)54-40-39-47)45(50)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h14,16,28,30,36,38,43-45,49-50H,3-13,15,17-27,29,31-35,37,39-42,47H2,1-2H3,(H,48,51)(H,52,53)/b16-14+,30-28+,38-36+.
What are the key properties of 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate?
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate has a molecular weight of 813.20 g/mol, XLogP of 12.09, 43 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate is sourced from PubChem (CID 165314309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).