2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate

C34H67N2O7P — CID 70699050

IUPAC2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate
SMILESCCCCCCC/C=C/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C34H67N2O7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(38)34(39)36-31(30-43-44(40,41)42-29-28-35)32(37)26-24-22-20-18-12-10-8-6-4-2/h20,22,24,26,31-33,37-38H,3-19,21,23,25,27-30,35H2,1-2H3,(H,36,39)(H,40,41)/b22-20+,26-24+/t31-,32+,33?/m0/s1
InChIKeyIKTFJSHYMRFMJZ-WWKBYQKUSA-N
MW646.89 g/mol
LogP7.63
Rot. Bonds32

About 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate

2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate (PubChem CID 70699050) has the molecular formula C34H67N2O7P and a molecular weight of 646.89 g/mol. Its IUPAC name is 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate
PubChem CID70699050
Molecular FormulaC34H67N2O7P
Molecular Weight646.89 g/mol
Exact Mass646.47
IUPAC Name2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate
SMILESCCCCCCC/C=C/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C34H67N2O7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(38)34(39)36-31(30-43-44(40,41)42-29-28-35)32(37)26-24-22-20-18-12-10-8-6-4-2/h20,22,24,26,31-33,37-38H,3-19,21,23,25,27-30,35H2,1-2H3,(H,36,39)(H,40,41)/b22-20+,26-24+/t31-,32+,33?/m0/s1
InChIKeyIKTFJSHYMRFMJZ-WWKBYQKUSA-N
XLogP7.63
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.89
LogP ≤ 57.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate
CID 70699055
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)tetradec-4-enyl] hydrogen phosphate
CID 70699047
2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate
CID 70699012
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate
CID 70699034
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate
CID 165300949
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(14Z,16Z)-3-hydroxydocosa-14,16-dienoyl]amino]hexadeca-4,8-dienyl] hydrogen phosphate
CID 165181961
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-3-hydroxyoctadeca-10,12-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
CID 165308410
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 70679248
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 70679113
2-aminoethyl [(E)-3-hydroxy-2-(icosanoylamino)tridec-4-enyl] hydrogen phosphate
CID 165258419
2-aminoethyl [(E)-3-hydroxy-2-(tetradecanoylamino)henicos-4-enyl] hydrogen phosphate
CID 165259662
2-aminoethyl [(E)-3-hydroxy-2-(nonadecanoylamino)pentadec-4-enyl] hydrogen phosphate
CID 165261451

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate (CID 70699050) is 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate is CCCCCCC/C=C/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)NC(=O)C(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate?
The InChIKey is IKTFJSHYMRFMJZ-WWKBYQKUSA-N. The full InChI is InChI=1S/C34H67N2O7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(38)34(39)36-31(30-43-44(40,41)42-29-28-35)32(37)26-24-22-20-18-12-10-8-6-4-2/h20,22,24,26,31-33,37-38H,3-19,21,23,25,27-30,35H2,1-2H3,(H,36,39)(H,40,41)/b22-20+,26-24+/t31-,32+,33?/m0/s1.
What are the key properties of 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate?
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate has a molecular weight of 646.89 g/mol, XLogP of 7.63, 32 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate is sourced from PubChem (CID 70699050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).