[(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

C52H85O10P — CID 134729437

IUPAC[(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
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/C/C=C/CCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C52H85O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-51(55)59-47-50(48-61-63(57,58)60-46-49(54)45-53)62-52(56)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18-21,24-26,28-29,31-32,34-35,37-38,40,49-50,53-54H,3-11,13,15-17,22-23,27,30,33,36,39,41-48H2,1-2H3,(H,57,58)/b14-12+,20-18+,21-19+,26-24+,28-25+,31-29+,34-32+,37-35+,40-38+/t49-,50+/m0/s1
InChIKeyFGWGECBKMKRIMQ-BKDGCPPMSA-N
MW901.22 g/mol
LogP13.34
Rot. Bonds43

About [(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

[(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 (PubChem CID 134729437) has the molecular formula C52H85O10P and a molecular weight of 901.22 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134729437
Molecular FormulaC52H85O10P
Molecular Weight901.22 g/mol
Exact Mass900.59
IUPAC Name[(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
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/C/C=C/CCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C52H85O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-51(55)59-47-50(48-61-63(57,58)60-46-49(54)45-53)62-52(56)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18-21,24-26,28-29,31-32,34-35,37-38,40,49-50,53-54H,3-11,13,15-17,22-23,27,30,33,36,39,41-48H2,1-2H3,(H,57,58)/b14-12+,20-18+,21-19+,26-24+,28-25+,31-29+,34-32+,37-35+,40-38+/t49-,50+/m0/s1
InChIKeyFGWGECBKMKRIMQ-BKDGCPPMSA-N
XLogP13.34
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.22
LogP ≤ 513.34
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)-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 with MolForge

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Related Compounds

[(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
[(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-[(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-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate
CID 162822345
[(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,11E)-icosa-5,8,11-trienoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
CID 134757252
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] (5E,8E)-icosa-5,8-dienoate
CID 134742399
[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)-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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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/C/C=C/CCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.
What is the InChIKey of [(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?
The InChIKey is FGWGECBKMKRIMQ-BKDGCPPMSA-N. The full InChI is InChI=1S/C52H85O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-51(55)59-47-50(48-61-63(57,58)60-46-49(54)45-53)62-52(56)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18-21,24-26,28-29,31-32,34-35,37-38,40,49-50,53-54H,3-11,13,15-17,22-23,27,30,33,36,39,41-48H2,1-2H3,(H,57,58)/b14-12+,20-18+,21-19+,26-24+,28-25+,31-29+,34-32+,37-35+,40-38+/t49-,50+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 901.22 g/mol, XLogP of 13.34, 43 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134729437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).