[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] docosa-4,7,10,13-tetraenoate

C45H80NO8P — CID 132993425

IUPAC[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] docosa-4,7,10,13-tetraenoate
SMILESCCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,31-34,43H,3-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)
InChIKeyXBPHCFQOKKXKHJ-UHFFFAOYSA-N
MW794.11 g/mol
LogP12.50
Rot. Bonds40

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] docosa-4,7,10,13-tetraenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] docosa-4,7,10,13-tetraenoate (PubChem CID 132993425) has the molecular formula C45H80NO8P and a molecular weight of 794.11 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] docosa-4,7,10,13-tetraenoate.

Molecular Properties

Compound Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] docosa-4,7,10,13-tetraenoate
PubChem CID132993425
Molecular FormulaC45H80NO8P
Molecular Weight794.11 g/mol
Exact Mass793.56
IUPAC Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] docosa-4,7,10,13-tetraenoate
SMILESCCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,31-34,43H,3-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)
InChIKeyXBPHCFQOKKXKHJ-UHFFFAOYSA-N
XLogP12.50
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.11
LogP ≤ 512.50
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

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-4-enoyl]oxypropan-2-yl] (4Z,7Z)-octadeca-4,7-dienoate
CID 134754031
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate
CID 162804017
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CID 53479779
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134747381
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-heptadec-7-enoate
CID 134763519
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CID 53479665
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (6E,9E,12E,15E,18E)-tetracosa-6,9,12,15,18-pentaenoate
CID 134746516
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E)-hexadeca-4,7-dienoate
CID 134729370
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134738127
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-4,7-dienoyloxypropyl] docosanoate
CID 132993441
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-tetracos-11-enoate
CID 134776908
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-11-enoyloxypropyl] docosa-4,7,10,13,16-pentaenoate
CID 163075572

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] docosa-4,7,10,13-tetraenoate?
The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] docosa-4,7,10,13-tetraenoate (CID 132993425) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] docosa-4,7,10,13-tetraenoate.
What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] docosa-4,7,10,13-tetraenoate?
The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] docosa-4,7,10,13-tetraenoate is CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] docosa-4,7,10,13-tetraenoate?
The InChIKey is XBPHCFQOKKXKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,31-34,43H,3-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50).
What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] docosa-4,7,10,13-tetraenoate?
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] docosa-4,7,10,13-tetraenoate has a molecular weight of 794.11 g/mol, XLogP of 12.50, 40 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] docosa-4,7,10,13-tetraenoate is sourced from PubChem (CID 132993425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).