[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-octadec-6-enoate

C42H77O10P — CID 134758256

IUPAC[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-octadec-6-enoate
SMILESCCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C/CCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,18,20,23,25,39-40,43-44H,3-13,15,17,19,21-22,24,26-38H2,1-2H3,(H,47,48)/b16-14+,20-18+,25-23+/t39-,40+/m0/s1
InChIKeyPKDYPYWDWHMFGL-JGNAKOOJSA-N
MW773.04 g/mol
LogP10.78
Rot. Bonds39

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-octadec-6-enoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-octadec-6-enoate (PubChem CID 134758256) has the molecular formula C42H77O10P and a molecular weight of 773.04 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-octadec-6-enoate.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-octadec-6-enoate
PubChem CID134758256
Molecular FormulaC42H77O10P
Molecular Weight773.04 g/mol
Exact Mass772.53
IUPAC Name[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-octadec-6-enoate
SMILESCCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C/CCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,18,20,23,25,39-40,43-44H,3-13,15,17,19,21-22,24,26-38H2,1-2H3,(H,47,48)/b16-14+,20-18+,25-23+/t39-,40+/m0/s1
InChIKeyPKDYPYWDWHMFGL-JGNAKOOJSA-N
XLogP10.78
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.04
LogP ≤ 510.78
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-icos-13-enoate
CID 134733080
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-hexacos-5-enoate
CID 134756021
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,11E)-octadeca-9,11-dienoyl]oxypropan-2-yl] hexacosanoate
CID 134750613
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] octadecanoate
CID 134773380
[(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] tricosanoate
CID 134741697
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] nonadecanoate
CID 134780652
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-heptadec-9-enoyl]oxypropyl] tetracosanoate
CID 134731068
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate
CID 138251768
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 71767679
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-docos-13-enoyl]oxypropan-2-yl] tricosanoate
CID 134765542
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadecanoate
CID 162803518
[(2R)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] hexadecanoate
CID 172651720

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-octadec-6-enoate?
The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-octadec-6-enoate (CID 134758256) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-octadec-6-enoate.
What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-octadec-6-enoate?
The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-octadec-6-enoate is CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C/CCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.
What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-octadec-6-enoate?
The InChIKey is PKDYPYWDWHMFGL-JGNAKOOJSA-N. The full InChI is InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,18,20,23,25,39-40,43-44H,3-13,15,17,19,21-22,24,26-38H2,1-2H3,(H,47,48)/b16-14+,20-18+,25-23+/t39-,40+/m0/s1.
What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-octadec-6-enoate?
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-octadec-6-enoate has a molecular weight of 773.04 g/mol, XLogP of 10.78, 39 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,11E)-octadeca-9,11-dienoyl]oxypropyl] (E)-octadec-6-enoate is sourced from PubChem (CID 134758256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).