[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate

C41H78NO8P — CID 134753933

IUPAC[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,39H,3-10,12,14-16,19-38,42H2,1-2H3,(H,45,46)/b13-11+,18-17+/t39-/m1/s1
InChIKeyNWJGEXWORFCRSI-NLFNAASESA-N
MW744.05 g/mol
LogP11.61
Rot. Bonds39

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate (PubChem CID 134753933) has the molecular formula C41H78NO8P and a molecular weight of 744.05 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate.

Molecular Properties

Compound Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate
PubChem CID134753933
Molecular FormulaC41H78NO8P
Molecular Weight744.05 g/mol
Exact Mass743.55
IUPAC Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,39H,3-10,12,14-16,19-38,42H2,1-2H3,(H,45,46)/b13-11+,18-17+/t39-/m1/s1
InChIKeyNWJGEXWORFCRSI-NLFNAASESA-N
XLogP11.61
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.05
LogP ≤ 511.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icosa-8,11,14-trienoate
CID 75957603
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 138172795
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] icosanoate
CID 134724311
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate
CID 138258878
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
CID 134753609
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] docosanoate
CID 138304436
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
CID 138271817
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 52924584
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (6E,9E)-octadeca-6,9-dienoate
CID 134729107
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate
CID 134774351
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate
CID 75957706
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate
CID 164505105

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate?
The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate (CID 134753933) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate.
What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate?
The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate is CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate?
The InChIKey is NWJGEXWORFCRSI-NLFNAASESA-N. The full InChI is InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,39H,3-10,12,14-16,19-38,42H2,1-2H3,(H,45,46)/b13-11+,18-17+/t39-/m1/s1.
What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate?
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate has a molecular weight of 744.05 g/mol, XLogP of 11.61, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] (11E,14E)-icosa-11,14-dienoate is sourced from PubChem (CID 134753933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).