[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate

C46H90NO6P — CID 162806211

IUPAC[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
SMILESCCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)C=CCCCCCCCCCCCCCCC
InChIInChI=1S/C46H90NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(49)47-44(43-53-54(50,51)52)45(48)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h17,19,39,41,44-45,48H,3-16,18,20-38,40,42-43H2,1-2H3,(H,47,49)(H2,50,51,52)/t44-,45+/m0/s1
InChIKeyGYHZLVGNXJLGPV-YWPUXERESA-N
MW784.20 g/mol
LogP14.14
Rot. Bonds43

About [(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate

[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate (PubChem CID 162806211) has the molecular formula C46H90NO6P and a molecular weight of 784.20 g/mol. Its IUPAC name is [(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
PubChem CID162806211
Molecular FormulaC46H90NO6P
Molecular Weight784.20 g/mol
Exact Mass783.65
IUPAC Name[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
SMILESCCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)C=CCCCCCCCCCCCCCCC
InChIInChI=1S/C46H90NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(49)47-44(43-53-54(50,51)52)45(48)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h17,19,39,41,44-45,48H,3-16,18,20-38,40,42-43H2,1-2H3,(H,47,49)(H2,50,51,52)/t44-,45+/m0/s1
InChIKeyGYHZLVGNXJLGPV-YWPUXERESA-N
XLogP14.14
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.20
LogP ≤ 514.14
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'}

Analyze [(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)hexadec-4-enyl] dihydrogen phosphate
CID 134776202
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)pentadec-4-enyl] dihydrogen phosphate
CID 134744929
[(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-[[(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
[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate
CID 176801641
CID 75228639
CID 75228639
[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate
CID 58787967

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate?
The IUPAC name of [(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate (CID 162806211) is [(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate?
The canonical SMILES for [(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate is CCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)C=CCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate?
The InChIKey is GYHZLVGNXJLGPV-YWPUXERESA-N. The full InChI is InChI=1S/C46H90NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(49)47-44(43-53-54(50,51)52)45(48)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h17,19,39,41,44-45,48H,3-16,18,20-38,40,42-43H2,1-2H3,(H,47,49)(H2,50,51,52)/t44-,45+/m0/s1.
What are the key properties of [(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate?
[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate has a molecular weight of 784.20 g/mol, XLogP of 14.14, 43 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate is sourced from PubChem (CID 162806211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).