[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tricosanoate

C41H81O10P — CID 134765455

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C41H81O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-12-10-8-6-4-2/h38-39,42-43H,3-37H2,1-2H3,(H,46,47)/t38-,39+/m0/s1
InChIKeyRWTAVNQOBSGVEM-ZESVVUHVSA-N
MW765.06 g/mol
LogP11.06
Rot. Bonds41

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tricosanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tricosanoate (PubChem CID 134765455) has the molecular formula C41H81O10P and a molecular weight of 765.06 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tricosanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tricosanoate
PubChem CID134765455
Molecular FormulaC41H81O10P
Molecular Weight765.06 g/mol
Exact Mass764.56
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C41H81O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-12-10-8-6-4-2/h38-39,42-43H,3-37H2,1-2H3,(H,46,47)/t38-,39+/m0/s1
InChIKeyRWTAVNQOBSGVEM-ZESVVUHVSA-N
XLogP11.06
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.06
LogP ≤ 511.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] docosanoate
CID 52927112
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate
CID 42627672
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
CID 52927128
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] tetracosanoate
CID 134762179
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate
CID 52926972
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosanoyloxypropan-2-yl] tetracosanoate
CID 133032396
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexadecanoate
CID 5327040
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] henicosanoate
CID 75960078
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] dodecanoate
CID 138315699
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138147755
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] pentacosanoate
CID 133031975
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tricosanoate
CID 134778211

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tricosanoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tricosanoate (CID 134765455) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tricosanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tricosanoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tricosanoate is CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tricosanoate?
The InChIKey is RWTAVNQOBSGVEM-ZESVVUHVSA-N. The full InChI is InChI=1S/C41H81O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-12-10-8-6-4-2/h38-39,42-43H,3-37H2,1-2H3,(H,46,47)/t38-,39+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tricosanoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tricosanoate has a molecular weight of 765.06 g/mol, XLogP of 11.06, 41 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-dodecanoyloxypropan-2-yl] tricosanoate is sourced from PubChem (CID 134765455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).