[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate

C49H91O10P — CID 134725409

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H91O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-49(53)59-47(45-58-60(54,55)57-43-46(51)42-50)44-56-48(52)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,26,46-47,50-51H,3-5,7,9-11,13,15-17,19-25,27-45H2,1-2H3,(H,54,55)/b8-6+,14-12+,26-18+/t46-,47+/m0/s1
InChIKeyCVVKIAZGMVNGJJ-NSFILVQGSA-N
MW871.23 g/mol
LogP13.51
Rot. Bonds46

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate (PubChem CID 134725409) has the molecular formula C49H91O10P and a molecular weight of 871.23 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate
PubChem CID134725409
Molecular FormulaC49H91O10P
Molecular Weight871.23 g/mol
Exact Mass870.63
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H91O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-49(53)59-47(45-58-60(54,55)57-43-46(51)42-50)44-56-48(52)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,26,46-47,50-51H,3-5,7,9-11,13,15-17,19-25,27-45H2,1-2H3,(H,54,55)/b8-6+,14-12+,26-18+/t46-,47+/m0/s1
InChIKeyCVVKIAZGMVNGJJ-NSFILVQGSA-N
XLogP13.51
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.23
LogP ≤ 513.51
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-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] docosanoate
CID 134766207
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate
CID 134741359
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] hexadecanoate
CID 138227301
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 53480609
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 52926870
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 52926664
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-docos-13-enoate
CID 138117823
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 138286833
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
CID 138136335
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 52927067
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 138249264
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] docosanoate
CID 52926685

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate (CID 134725409) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate?
The InChIKey is CVVKIAZGMVNGJJ-NSFILVQGSA-N. The full InChI is InChI=1S/C49H91O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-49(53)59-47(45-58-60(54,55)57-43-46(51)42-50)44-56-48(52)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,26,46-47,50-51H,3-5,7,9-11,13,15-17,19-25,27-45H2,1-2H3,(H,54,55)/b8-6+,14-12+,26-18+/t46-,47+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate has a molecular weight of 871.23 g/mol, XLogP of 13.51, 46 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-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 134725409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).