[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoate

C85H132NO8P — CID 164506477

IUPAC[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-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\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/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\CC)COP(=O)(O)OCCN
InChIInChI=1S/C85H132NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-84(87)91-81-83(82-93-95(89,90)92-80-79-86)94-85(88)78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,41-44,47-50,53-56,60,62,83H,3-4,9-10,15-16,21-22,27-28,33-34,39-40,45-46,51-52,57-59,61,63-82,86H2,1-2H3,(H,89,90)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-,43-41-,44-42-,49-47-,50-48-,55-53-,56-54-,62-60-
InChIKeyZSAMEDNTFWZOHL-LNBQGSOTSA-N
MW1326.96 g/mol
LogP24.97
Rot. Bonds66

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoate (PubChem CID 164506477) has the molecular formula C85H132NO8P and a molecular weight of 1326.96 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoate.

Molecular Properties

Compound Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoate
PubChem CID164506477
Molecular FormulaC85H132NO8P
Molecular Weight1326.96 g/mol
Exact Mass1325.97
IUPAC Name[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-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\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/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\CC)COP(=O)(O)OCCN
InChIInChI=1S/C85H132NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-84(87)91-81-83(82-93-95(89,90)92-80-79-86)94-85(88)78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,41-44,47-50,53-56,60,62,83H,3-4,9-10,15-16,21-22,27-28,33-34,39-40,45-46,51-52,57-59,61,63-82,86H2,1-2H3,(H,89,90)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-,43-41-,44-42-,49-47-,50-48-,55-53-,56-54-,62-60-
InChIKeyZSAMEDNTFWZOHL-LNBQGSOTSA-N
XLogP24.97
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds66
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001326.96
LogP ≤ 524.97
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 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoate with MolForge

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Related Compounds

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 138301851
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 138126501
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
CID 138177453
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoate
CID 138255497
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropan-2-yl] (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoate
CID 164509638
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
CID 138305091
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] docosa-7,10,13,16,19-pentaenoate
CID 162803114
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
CID 138237950
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate
CID 134733514
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoate
CID 164508686
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-6,9,12,15,18,21,24,27,30,33,36,39-dodecaenoyl]oxypropyl] (21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoate
CID 164502191
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate
CID 164508283

Frequently Asked Questions

What is the IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoate?
The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoate (CID 164506477) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoate.
What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoate?
The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-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\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/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\CC)COP(=O)(O)OCCN.
What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoate?
The InChIKey is ZSAMEDNTFWZOHL-LNBQGSOTSA-N. The full InChI is InChI=1S/C85H132NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-84(87)91-81-83(82-93-95(89,90)92-80-79-86)94-85(88)78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,41-44,47-50,53-56,60,62,83H,3-4,9-10,15-16,21-22,27-28,33-34,39-40,45-46,51-52,57-59,61,63-82,86H2,1-2H3,(H,89,90)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-,43-41-,44-42-,49-47-,50-48-,55-53-,56-54-,62-60-.
What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoate?
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoate has a molecular weight of 1326.96 g/mol, XLogP of 24.97, 66 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-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-10,13,16,19,22,25,28,31,34,37-decaenoyl]oxypropyl] (13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-13,16,19,22,25,28,31,34,37-nonaenoate is sourced from PubChem (CID 164506477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).