[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate

C36H72NO6P — CID 134776202

IUPAC[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate
SMILESCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H72NO6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h29,31,34-35,38H,3-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b31-29+/t34-,35+/m0/s1
InChIKeyWLFGATBGOMGZHQ-NXCSZAMKSA-N
MW645.95 g/mol
LogP10.46
Rot. Bonds34

About [(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate

[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate (PubChem CID 134776202) has the molecular formula C36H72NO6P and a molecular weight of 645.95 g/mol. Its IUPAC name is [(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate
PubChem CID134776202
Molecular FormulaC36H72NO6P
Molecular Weight645.95 g/mol
Exact Mass645.51
IUPAC Name[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate
SMILESCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H72NO6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h29,31,34-35,38H,3-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b31-29+/t34-,35+/m0/s1
InChIKeyWLFGATBGOMGZHQ-NXCSZAMKSA-N
XLogP10.46
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.95
LogP ≤ 510.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)tetradec-4-enyl] dihydrogen phosphate
CID 134730354
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] dihydrogen phosphate
CID 5283583
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)heptadec-4-enyl] dihydrogen phosphate
CID 25153736
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)pentadec-4-enyl] dihydrogen phosphate
CID 134744929
[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
CID 162806211
[(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate
CID 134781856
[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate
CID 176801641
CID 75228639
CID 75228639
[(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate
CID 71604340
azanium [(2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enyl] hydrogen phosphate
CID 171324432
azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate
CID 171703623
N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide
CID 54102767

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate?
The IUPAC name of [(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate (CID 134776202) is [(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate.
What is the SMILES notation for [(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate?
The canonical SMILES for [(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate is CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate?
The InChIKey is WLFGATBGOMGZHQ-NXCSZAMKSA-N. The full InChI is InChI=1S/C36H72NO6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-14-12-10-8-6-4-2/h29,31,34-35,38H,3-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b31-29+/t34-,35+/m0/s1.
What are the key properties of [(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate?
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate has a molecular weight of 645.95 g/mol, XLogP of 10.46, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate is sourced from PubChem (CID 134776202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).