[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate

C68H118NO8P — CID 164501365

IUPAC[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C68H118NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-68(71)77-66(65-76-78(72,73)75-63-62-69)64-74-67(70)60-58-56-54-52-50-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,31-32,34-35,37-38,41,43,66H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30,33,36,39-40,42,44-65,69H2,1-2H3,(H,72,73)/b7-5-,13-11-,19-17-,25-23-,29-28-,32-31-,35-34-,38-37-,43-41-
InChIKeyZIAWXYQBENQXDH-YZKHPRKSSA-N
MW1108.66 g/mol
LogP20.57
Rot. Bonds59

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate (PubChem CID 164501365) has the molecular formula C68H118NO8P and a molecular weight of 1108.66 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate.

Molecular Properties

Compound Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate
PubChem CID164501365
Molecular FormulaC68H118NO8P
Molecular Weight1108.66 g/mol
Exact Mass1107.86
IUPAC Name[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C68H118NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-68(71)77-66(65-76-78(72,73)75-63-62-69)64-74-67(70)60-58-56-54-52-50-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,31-32,34-35,37-38,41,43,66H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30,33,36,39-40,42,44-65,69H2,1-2H3,(H,72,73)/b7-5-,13-11-,19-17-,25-23-,29-28-,32-31-,35-34-,38-37-,43-41-
InChIKeyZIAWXYQBENQXDH-YZKHPRKSSA-N
XLogP20.57
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds59
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.66
LogP ≤ 520.57
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'}

Analyze [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate with MolForge

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Related Compounds

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] icosa-8,11,14,17-tetraenoate
CID 163052696
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
CID 138249995
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 138142390
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dotriacontanoyloxypropan-2-yl] (28Z,31Z,34Z,37Z)-tetraconta-28,31,34,37-tetraenoate
CID 164501652
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 53479951
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 138146915
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoate
CID 164508170
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
CID 138165428
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoate
CID 134728973
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
CID 138175392
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate
CID 164503309
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate
CID 134721476

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate?
The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate (CID 164501365) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate.
What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate?
The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate?
The InChIKey is ZIAWXYQBENQXDH-YZKHPRKSSA-N. The full InChI is InChI=1S/C68H118NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-68(71)77-66(65-76-78(72,73)75-63-62-69)64-74-67(70)60-58-56-54-52-50-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,31-32,34-35,37-38,41,43,66H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30,33,36,39-40,42,44-65,69H2,1-2H3,(H,72,73)/b7-5-,13-11-,19-17-,25-23-,29-28-,32-31-,35-34-,38-37-,43-41-.
What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate?
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate has a molecular weight of 1108.66 g/mol, XLogP of 20.57, 59 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-pentacosanoyloxypropan-2-yl] (11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-11,14,17,20,23,26,29,32,35-nonaenoate is sourced from PubChem (CID 164501365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).