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

C48H77O10P — CID 134748798

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
SMILESCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC
InChIInChI=1S/C48H77O10P/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/h8,10-11,13-14,16-17,19-20,22-24,27-30,34,36,45-46,49-50H,3-7,9,12,15,18,21,25-26,31-33,35,37-44H2,1-2H3,(H,53,54)/b10-8+,13-11+,16-14+,19-17+,23-20+,24-22+,29-27+,30-28+,36-34+/t45-,46+/m0/s1
InChIKeyMBAXQMLLTMZAGC-HCPBSNGYSA-N
MW845.11 g/mol
LogP11.78
Rot. Bonds39

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

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 134748798) has the molecular formula C48H77O10P and a molecular weight of 845.11 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]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-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
PubChem CID134748798
Molecular FormulaC48H77O10P
Molecular Weight845.11 g/mol
Exact Mass844.53
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
SMILESCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC
InChIInChI=1S/C48H77O10P/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/h8,10-11,13-14,16-17,19-20,22-24,27-30,34,36,45-46,49-50H,3-7,9,12,15,18,21,25-26,31-33,35,37-44H2,1-2H3,(H,53,54)/b10-8+,13-11+,16-14+,19-17+,23-20+,24-22+,29-27+,30-28+,36-34+/t45-,46+/m0/s1
InChIKeyMBAXQMLLTMZAGC-HCPBSNGYSA-N
XLogP11.78
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.11
LogP ≤ 511.78
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'}

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Related Compounds

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
CID 134765044
[(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-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
CID 134748920
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] docosa-4,7,10,13,16-pentaenoate
CID 162822345
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octadecanoate
CID 138277210
[(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
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-4-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoate
CID 134760221
[(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-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]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-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (CID 134748798) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]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-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]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-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?
The InChIKey is MBAXQMLLTMZAGC-HCPBSNGYSA-N. The full InChI is InChI=1S/C48H77O10P/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/h8,10-11,13-14,16-17,19-20,22-24,27-30,34,36,45-46,49-50H,3-7,9,12,15,18,21,25-26,31-33,35,37-44H2,1-2H3,(H,53,54)/b10-8+,13-11+,16-14+,19-17+,23-20+,24-22+,29-27+,30-28+,36-34+/t45-,46+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 845.11 g/mol, XLogP of 11.78, 39 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-[(7E,10E,13E,16E)-icosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 134748798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).