[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate

C47H88NO8P — CID 75957706

IUPAC[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate
SMILESCCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,28,45H,3-11,13,15-17,19,21-25,27,29-44,48H2,1-2H3,(H,51,52)
InChIKeyVUGMHOJTOVGQMC-UHFFFAOYSA-N
MW826.19 g/mol
LogP13.73
Rot. Bonds44

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate (PubChem CID 75957706) has the molecular formula C47H88NO8P and a molecular weight of 826.19 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate.

Molecular Properties

Compound Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate
PubChem CID75957706
Molecular FormulaC47H88NO8P
Molecular Weight826.19 g/mol
Exact Mass825.62
IUPAC Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate
SMILESCCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,28,45H,3-11,13,15-17,19,21-25,27,29-44,48H2,1-2H3,(H,51,52)
InChIKeyVUGMHOJTOVGQMC-UHFFFAOYSA-N
XLogP13.73
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.19
LogP ≤ 513.73
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-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] tritriacontanoate
CID 164505105
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
CID 138309928

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate?
The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate (CID 75957706) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate.
What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate?
The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate is CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate?
The InChIKey is VUGMHOJTOVGQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,28,45H,3-11,13,15-17,19,21-25,27,29-44,48H2,1-2H3,(H,51,52).
What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate?
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate has a molecular weight of 826.19 g/mol, XLogP of 13.73, 44 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-8,11,14-trienoyloxypropyl] docosanoate is sourced from PubChem (CID 75957706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).