[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate

C73H142O17P2 — CID 156916183

IUPAC[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C73H142O17P2/c1-5-9-13-17-21-25-27-29-31-32-33-34-35-36-37-39-41-44-48-52-56-60-73(78)90-69(64-84-71(76)58-54-50-46-43-40-38-30-28-26-22-18-14-10-6-2)66-88-92(81,82)86-62-67(74)61-85-91(79,80)87-65-68(63-83-70(75)57-53-49-45-24-20-16-12-8-4)89-72(77)59-55-51-47-42-23-19-15-11-7-3/h67-69,74H,5-66H2,1-4H3,(H,79,80)(H,81,82)/t67-,68+,69+/m0/s1
InChIKeyYYICUMRXTRVHDE-MXMGCQHCSA-N
MW1353.87 g/mol
LogP21.45
Rot. Bonds74

About [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate

[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate (PubChem CID 156916183) has the molecular formula C73H142O17P2 and a molecular weight of 1353.87 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate
PubChem CID156916183
Molecular FormulaC73H142O17P2
Molecular Weight1353.87 g/mol
Exact Mass1352.97
IUPAC Name[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C73H142O17P2/c1-5-9-13-17-21-25-27-29-31-32-33-34-35-36-37-39-41-44-48-52-56-60-73(78)90-69(64-84-71(76)58-54-50-46-43-40-38-30-28-26-22-18-14-10-6-2)66-88-92(81,82)86-62-67(74)61-85-91(79,80)87-65-68(63-83-70(75)57-53-49-45-24-20-16-12-8-4)89-72(77)59-55-51-47-42-23-19-15-11-7-3/h67-69,74H,5-66H2,1-4H3,(H,79,80)(H,81,82)/t67-,68+,69+/m0/s1
InChIKeyYYICUMRXTRVHDE-MXMGCQHCSA-N
XLogP21.45
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds74
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.87
LogP ≤ 521.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-docosanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] tetracosanoate
CID 156951916
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] icosanoate
CID 156943864
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] tricosanoate
CID 156911661
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(tridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate
CID 156932229
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-docosanoyloxypropan-2-yl] tricosanoate
CID 131824010
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octadecanoyloxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] pentacosanoate
CID 156946548
[(2R)-1-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] tetracosanoate
CID 156951451
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] nonadecanoate
CID 156910648
[(2R)-3-[[3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 102383106
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate
CID 156919162
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] heptadecanoate
CID 156918186
[(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
CID 156958868

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate?
The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate (CID 156916183) is [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate?
The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate?
The InChIKey is YYICUMRXTRVHDE-MXMGCQHCSA-N. The full InChI is InChI=1S/C73H142O17P2/c1-5-9-13-17-21-25-27-29-31-32-33-34-35-36-37-39-41-44-48-52-56-60-73(78)90-69(64-84-71(76)58-54-50-46-43-40-38-30-28-26-22-18-14-10-6-2)66-88-92(81,82)86-62-67(74)61-85-91(79,80)87-65-68(63-83-70(75)57-53-49-45-24-20-16-12-8-4)89-72(77)59-55-51-47-42-23-19-15-11-7-3/h67-69,74H,5-66H2,1-4H3,(H,79,80)(H,81,82)/t67-,68+,69+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate?
[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate has a molecular weight of 1353.87 g/mol, XLogP of 21.45, 74 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 156916183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).