[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate

C42H81O10P — CID 134759055

IUPAC[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate
SMILESCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](O)CO
InChIInChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,39-40,43-44H,3-9,11,13-38H2,1-2H3,(H,47,48)/b12-10+/t39-,40+/m1/s1
InChIKeyPRCLYZKQWWNPNW-PQICZLIZSA-N
MW777.07 g/mol
LogP11.23
Rot. Bonds41

About [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate

[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate (PubChem CID 134759055) has the molecular formula C42H81O10P and a molecular weight of 777.07 g/mol. Its IUPAC name is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate.

Molecular Properties

Compound Name[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate
PubChem CID134759055
Molecular FormulaC42H81O10P
Molecular Weight777.07 g/mol
Exact Mass776.56
IUPAC Name[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate
SMILESCCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](O)CO
InChIInChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,39-40,43-44H,3-9,11,13-38H2,1-2H3,(H,47,48)/b12-10+/t39-,40+/m1/s1
InChIKeyPRCLYZKQWWNPNW-PQICZLIZSA-N
XLogP11.23
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.07
LogP ≤ 511.23
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-[(E)-tetradec-9-enoyl]oxypropyl] octadecanoate
CID 134786112
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-13-enoyl]oxypropyl] henicosanoate
CID 134767708
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] docosanoate
CID 52926399
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate
CID 134762439
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetradecanoate
CID 52926376
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] heptacosanoate
CID 138179216
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-octadec-7-enoate
CID 134783575
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-pentadec-9-enoate
CID 138124434
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-6-enoate
CID 134779777
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadec-9-enoate
CID 75959375
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 53480618
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] octadecanoate
CID 134727113

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate?
The IUPAC name of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate (CID 134759055) is [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate.
What is the SMILES notation for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate?
The canonical SMILES for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate is CCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](O)CO.
What is the InChIKey of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate?
The InChIKey is PRCLYZKQWWNPNW-PQICZLIZSA-N. The full InChI is InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,39-40,43-44H,3-9,11,13-38H2,1-2H3,(H,47,48)/b12-10+/t39-,40+/m1/s1.
What are the key properties of [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate?
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate has a molecular weight of 777.07 g/mol, XLogP of 11.23, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] docosanoate is sourced from PubChem (CID 134759055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).