[(2R)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate

C89H174O17P2 — CID 156927520

IUPAC[(2R)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C89H174O17P2/c1-5-9-13-17-21-25-28-31-34-37-39-41-43-46-48-51-54-58-62-66-70-74-87(92)100-80-85(106-89(94)76-72-68-64-60-56-53-50-47-44-42-40-38-35-32-29-26-22-18-14-10-6-2)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(79-99-86(91)73-69-65-61-57-24-20-16-12-8-4)105-88(93)75-71-67-63-59-55-52-49-45-36-33-30-27-23-19-15-11-7-3/h83-85,90H,5-82H2,1-4H3,(H,95,96)(H,97,98)/t83-,84+,85+/m0/s1
InChIKeyRIJMEYYKRNOIIO-PTQKFCKDSA-N
MW1578.30 g/mol
LogP27.69
Rot. Bonds90

About [(2R)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate

[(2R)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate (PubChem CID 156927520) has the molecular formula C89H174O17P2 and a molecular weight of 1578.30 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate
PubChem CID156927520
Molecular FormulaC89H174O17P2
Molecular Weight1578.30 g/mol
Exact Mass1577.22
IUPAC Name[(2R)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C89H174O17P2/c1-5-9-13-17-21-25-28-31-34-37-39-41-43-46-48-51-54-58-62-66-70-74-87(92)100-80-85(106-89(94)76-72-68-64-60-56-53-50-47-44-42-40-38-35-32-29-26-22-18-14-10-6-2)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(79-99-86(91)73-69-65-61-57-24-20-16-12-8-4)105-88(93)75-71-67-63-59-55-52-49-45-36-33-30-27-23-19-15-11-7-3/h83-85,90H,5-82H2,1-4H3,(H,95,96)(H,97,98)/t83-,84+,85+/m0/s1
InChIKeyRIJMEYYKRNOIIO-PTQKFCKDSA-N
XLogP27.69
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds90
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001578.30
LogP ≤ 527.69
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)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate?
The IUPAC name of [(2R)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate (CID 156927520) is [(2R)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate.
What is the SMILES notation for [(2R)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate?
The canonical SMILES for [(2R)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate?
The InChIKey is RIJMEYYKRNOIIO-PTQKFCKDSA-N. The full InChI is InChI=1S/C89H174O17P2/c1-5-9-13-17-21-25-28-31-34-37-39-41-43-46-48-51-54-58-62-66-70-74-87(92)100-80-85(106-89(94)76-72-68-64-60-56-53-50-47-44-42-40-38-35-32-29-26-22-18-14-10-6-2)82-104-108(97,98)102-78-83(90)77-101-107(95,96)103-81-84(79-99-86(91)73-69-65-61-57-24-20-16-12-8-4)105-88(93)75-71-67-63-59-55-52-49-45-36-33-30-27-23-19-15-11-7-3/h83-85,90H,5-82H2,1-4H3,(H,95,96)(H,97,98)/t83-,84+,85+/m0/s1.
What are the key properties of [(2R)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate?
[(2R)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate has a molecular weight of 1578.30 g/mol, XLogP of 27.69, 90 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate is sourced from PubChem (CID 156927520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).