[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate

C45H84O14P2 — CID 156979159

IUPAC[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate
SMILESCC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C45H84O14P2/c1-4-5-6-7-17-22-27-32-41(46)33-28-23-20-25-29-34-44(48)55-38-43(39-58-61(53,54)57-37-42(47)36-56-60(50,51)52)59-45(49)35-30-24-19-16-14-12-10-8-9-11-13-15-18-21-26-31-40(2)3/h5-6,17,22,27,32,40-43,46-47H,4,7-16,18-21,23-26,28-31,33-39H2,1-3H3,(H,53,54)(H2,50,51,52)/b6-5+,22-17+,32-27+/t41?,42-,43+/m0/s1
InChIKeyGCKTYRAAAJESNW-HFOYOXKGSA-N
MW911.10 g/mol
LogP10.89
Rot. Bonds43

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate (PubChem CID 156979159) has the molecular formula C45H84O14P2 and a molecular weight of 911.10 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate.

Molecular Properties

Compound Name[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate
PubChem CID156979159
Molecular FormulaC45H84O14P2
Molecular Weight911.10 g/mol
Exact Mass910.53
IUPAC Name[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate
SMILESCC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C45H84O14P2/c1-4-5-6-7-17-22-27-32-41(46)33-28-23-20-25-29-34-44(48)55-38-43(39-58-61(53,54)57-37-42(47)36-56-60(50,51)52)59-45(49)35-30-24-19-16-14-12-10-8-9-11-13-15-18-21-26-31-40(2)3/h5-6,17,22,27,32,40-43,46-47H,4,7-16,18-21,23-26,28-31,33-39H2,1-3H3,(H,53,54)(H2,50,51,52)/b6-5+,22-17+,32-27+/t41?,42-,43+/m0/s1
InChIKeyGCKTYRAAAJESNW-HFOYOXKGSA-N
XLogP10.89
TPSA215.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds43
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.10
LogP ≤ 510.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156970756
[(2R)-1-(12-methyltridecanoyloxy)-3-phosphonooxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156970959
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 156977685
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156976564
[(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 156970938
[(2R)-1-(16-methylheptadecanoyloxy)-3-phosphonooxypropan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 156971352
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156974594
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156975112
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156974490
[(2R)-2-[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate
CID 156978109
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 156974986
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 156974468

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate?
The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate (CID 156979159) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate.
What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate?
The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate?
The InChIKey is GCKTYRAAAJESNW-HFOYOXKGSA-N. The full InChI is InChI=1S/C45H84O14P2/c1-4-5-6-7-17-22-27-32-41(46)33-28-23-20-25-29-34-44(48)55-38-43(39-58-61(53,54)57-37-42(47)36-56-60(50,51)52)59-45(49)35-30-24-19-16-14-12-10-8-9-11-13-15-18-21-26-31-40(2)3/h5-6,17,22,27,32,40-43,46-47H,4,7-16,18-21,23-26,28-31,33-39H2,1-3H3,(H,53,54)(H2,50,51,52)/b6-5+,22-17+,32-27+/t41?,42-,43+/m0/s1.
What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate?
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate has a molecular weight of 911.10 g/mol, XLogP of 10.89, 43 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropan-2-yl] 19-methylicosanoate is sourced from PubChem (CID 156979159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).