[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate

C43H79O10P — CID 134741359

IUPAC[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C43H79O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,40-41,44-45H,3-5,7,9-11,13,15-17,19,21-39H2,1-2H3,(H,48,49)/b8-6+,14-12+,20-18+/t40-,41+/m0/s1
InChIKeyJLFIVOYMTMBMEX-ZIWGDRAASA-N
MW787.07 g/mol
LogP11.17
Rot. Bonds40

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate (PubChem CID 134741359) has the molecular formula C43H79O10P and a molecular weight of 787.07 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate
PubChem CID134741359
Molecular FormulaC43H79O10P
Molecular Weight787.07 g/mol
Exact Mass786.54
IUPAC Name[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C43H79O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,40-41,44-45H,3-5,7,9-11,13,15-17,19,21-39H2,1-2H3,(H,48,49)/b8-6+,14-12+,20-18+/t40-,41+/m0/s1
InChIKeyJLFIVOYMTMBMEX-ZIWGDRAASA-N
XLogP11.17
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.07
LogP ≤ 511.17
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)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] pentacosanoate
CID 134725409
[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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate?
The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate (CID 134741359) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate.
What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate?
The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.
What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate?
The InChIKey is JLFIVOYMTMBMEX-ZIWGDRAASA-N. The full InChI is InChI=1S/C43H79O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-42(46)50-38-41(39-52-54(48,49)51-37-40(45)36-44)53-43(47)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,40-41,44-45H,3-5,7,9-11,13,15-17,19,21-39H2,1-2H3,(H,48,49)/b8-6+,14-12+,20-18+/t40-,41+/m0/s1.
What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate?
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate has a molecular weight of 787.07 g/mol, XLogP of 11.17, 40 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-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] nonadecanoate is sourced from PubChem (CID 134741359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).