[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

C48H79O10P — CID 134781105

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C48H79O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24-25,27-28,30-31,33-34,36,45-46,49-50H,3-10,12,14-16,21,23,26,29,32,35,37-44H2,1-2H3,(H,53,54)/b13-11+,19-17+,20-18+,24-22+,27-25+,30-28+,33-31+,36-34+/t45-,46+/m0/s1
InChIKeyYGDBVUUDELOMQC-BSEZOSNQSA-N
MW847.12 g/mol
LogP12.00
Rot. Bonds40

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 134781105) has the molecular formula C48H79O10P and a molecular weight of 847.12 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
PubChem CID134781105
Molecular FormulaC48H79O10P
Molecular Weight847.12 g/mol
Exact Mass846.54
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C48H79O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24-25,27-28,30-31,33-34,36,45-46,49-50H,3-10,12,14-16,21,23,26,29,32,35,37-44H2,1-2H3,(H,53,54)/b13-11+,19-17+,20-18+,24-22+,27-25+,30-28+,33-31+,36-34+/t45-,46+/m0/s1
InChIKeyYGDBVUUDELOMQC-BSEZOSNQSA-N
XLogP12.00
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.12
LogP ≤ 512.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate with MolForge

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Related Compounds

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134729437
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate
CID 162822345
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-octadec-4-enoyl]oxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
CID 134783697
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134751909
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-11-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate
CID 162822339
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate
CID 163059763
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] octadecanoate
CID 134718942
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] hexacosanoate
CID 134771322
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate
CID 134742399
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134757252
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-octadec-4-enoyloxypropan-2-yl] icosa-4,7,10,13-tetraenoate
CID 132993481
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-4-enoate
CID 134762733

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (CID 134781105) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?
The InChIKey is YGDBVUUDELOMQC-BSEZOSNQSA-N. The full InChI is InChI=1S/C48H79O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24-25,27-28,30-31,33-34,36,45-46,49-50H,3-10,12,14-16,21,23,26,29,32,35,37-44H2,1-2H3,(H,53,54)/b13-11+,19-17+,20-18+,24-22+,27-25+,30-28+,33-31+,36-34+/t45-,46+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 847.12 g/mol, XLogP of 12.00, 40 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 134781105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).