[2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate

C23H42NO6P — CID 87977579

IUPAC[2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NCC(O)COP(=O)(O)O
InChIInChI=1S/C23H42NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24-20-22(25)21-30-31(27,28)29/h3-4,6-7,9-10,22,25H,2,5,8,11-21H2,1H3,(H,24,26)(H2,27,28,29)/b4-3-,7-6-,10-9-
InChIKeyLMHSEVKOUYISOO-PDBXOOCHSA-N
MW459.56 g/mol
LogP4.94
Rot. Bonds20

About [2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate

[2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate (PubChem CID 87977579) has the molecular formula C23H42NO6P and a molecular weight of 459.56 g/mol. Its IUPAC name is [2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate
PubChem CID87977579
Molecular FormulaC23H42NO6P
Molecular Weight459.56 g/mol
Exact Mass459.27
IUPAC Name[2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NCC(O)COP(=O)(O)O
InChIInChI=1S/C23H42NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24-20-22(25)21-30-31(27,28)29/h3-4,6-7,9-10,22,25H,2,5,8,11-21H2,1H3,(H,24,26)(H2,27,28,29)/b4-3-,7-6-,10-9-
InChIKeyLMHSEVKOUYISOO-PDBXOOCHSA-N
XLogP4.94
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 54.94
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

[2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
CID 15872431
(2-hydroxy-3-phosphonooxypropyl) (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
CID 138191496
[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] acetate
CID 165202207
[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 165184189
[3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate
CID 165319688
[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate
CID 165270100
[3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate
CID 165223926
[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 165281213
[(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate
CID 71604340
1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)
CID 171042956
[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
CID 165309726
[3-[2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
CID 165249990

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate?
The IUPAC name of [2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate (CID 87977579) is [2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate.
What is the SMILES notation for [2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate?
The canonical SMILES for [2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NCC(O)COP(=O)(O)O.
What is the InChIKey of [2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate?
The InChIKey is LMHSEVKOUYISOO-PDBXOOCHSA-N. The full InChI is InChI=1S/C23H42NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24-20-22(25)21-30-31(27,28)29/h3-4,6-7,9-10,22,25H,2,5,8,11-21H2,1H3,(H,24,26)(H2,27,28,29)/b4-3-,7-6-,10-9-.
What are the key properties of [2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate?
[2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate has a molecular weight of 459.56 g/mol, XLogP of 4.94, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate is sourced from PubChem (CID 87977579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).