[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-4,7,10,13-tetraenoyloxypropyl] icosanoate

C45H82NO8P — CID 132993436

IUPAC[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-4,7,10,13-tetraenoyloxypropyl] icosanoate
SMILESCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,43H,3-13,15,17-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)
InChIKeyNWMRMMRJNCGRTC-UHFFFAOYSA-N
MW796.12 g/mol
LogP12.72
Rot. Bonds41

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-4,7,10,13-tetraenoyloxypropyl] icosanoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-4,7,10,13-tetraenoyloxypropyl] icosanoate (PubChem CID 132993436) has the molecular formula C45H82NO8P and a molecular weight of 796.12 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-4,7,10,13-tetraenoyloxypropyl] icosanoate.

Molecular Properties

Compound Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-4,7,10,13-tetraenoyloxypropyl] icosanoate
PubChem CID132993436
Molecular FormulaC45H82NO8P
Molecular Weight796.12 g/mol
Exact Mass795.58
IUPAC Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-4,7,10,13-tetraenoyloxypropyl] icosanoate
SMILESCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,43H,3-13,15,17-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)
InChIKeyNWMRMMRJNCGRTC-UHFFFAOYSA-N
XLogP12.72
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.12
LogP ≤ 512.72
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

[(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
[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
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
CID 134755238
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134751822

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-4,7,10,13-tetraenoyloxypropyl] icosanoate?
The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-4,7,10,13-tetraenoyloxypropyl] icosanoate (CID 132993436) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-4,7,10,13-tetraenoyloxypropyl] icosanoate.
What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-4,7,10,13-tetraenoyloxypropyl] icosanoate?
The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-4,7,10,13-tetraenoyloxypropyl] icosanoate is CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-4,7,10,13-tetraenoyloxypropyl] icosanoate?
The InChIKey is NWMRMMRJNCGRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,26,28,32,34,43H,3-13,15,17-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50).
What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-4,7,10,13-tetraenoyloxypropyl] icosanoate?
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosa-4,7,10,13-tetraenoyloxypropyl] icosanoate has a molecular weight of 796.12 g/mol, XLogP of 12.72, 41 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-4,7,10,13-tetraenoyloxypropyl] icosanoate is sourced from PubChem (CID 132993436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).