[(2R)-1-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate

C64H124O17P2 — CID 154584326

IUPAC[(2R)-1-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C64H124O17P2/c1-5-9-13-17-20-23-26-28-29-31-34-37-40-43-47-50-63(68)80-59(54-74-61(66)48-44-16-12-8-4)56-78-82(70,71)76-52-58(65)53-77-83(72,73)79-57-60(55-75-62(67)49-45-41-38-35-32-25-22-19-15-11-7-3)81-64(69)51-46-42-39-36-33-30-27-24-21-18-14-10-6-2/h58-60,65H,5-57H2,1-4H3,(H,70,71)(H,72,73)/t58-,59-,60-/m1/s1
InChIKeyLUERZZXKFUUCSN-UPMPAGDASA-N
MW1227.63 g/mol
LogP17.94
Rot. Bonds65

About [(2R)-1-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate

[(2R)-1-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate (PubChem CID 154584326) has the molecular formula C64H124O17P2 and a molecular weight of 1227.63 g/mol. Its IUPAC name is [(2R)-1-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[(2R)-1-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
PubChem CID154584326
Molecular FormulaC64H124O17P2
Molecular Weight1227.63 g/mol
Exact Mass1226.83
IUPAC Name[(2R)-1-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C64H124O17P2/c1-5-9-13-17-20-23-26-28-29-31-34-37-40-43-47-50-63(68)80-59(54-74-61(66)48-44-16-12-8-4)56-78-82(70,71)76-52-58(65)53-77-83(72,73)79-57-60(55-75-62(67)49-45-41-38-35-32-25-22-19-15-11-7-3)81-64(69)51-46-42-39-36-33-30-27-24-21-18-14-10-6-2/h58-60,65H,5-57H2,1-4H3,(H,70,71)(H,72,73)/t58-,59-,60-/m1/s1
InChIKeyLUERZZXKFUUCSN-UPMPAGDASA-N
XLogP17.94
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds65
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.63
LogP ≤ 517.94
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-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate?
The IUPAC name of [(2R)-1-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate (CID 154584326) is [(2R)-1-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate.
What is the SMILES notation for [(2R)-1-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate?
The canonical SMILES for [(2R)-1-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate?
The InChIKey is LUERZZXKFUUCSN-UPMPAGDASA-N. The full InChI is InChI=1S/C64H124O17P2/c1-5-9-13-17-20-23-26-28-29-31-34-37-40-43-47-50-63(68)80-59(54-74-61(66)48-44-16-12-8-4)56-78-82(70,71)76-52-58(65)53-77-83(72,73)79-57-60(55-75-62(67)49-45-41-38-35-32-25-22-19-15-11-7-3)81-64(69)51-46-42-39-36-33-30-27-24-21-18-14-10-6-2/h58-60,65H,5-57H2,1-4H3,(H,70,71)(H,72,73)/t58-,59-,60-/m1/s1.
What are the key properties of [(2R)-1-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate?
[(2R)-1-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate has a molecular weight of 1227.63 g/mol, XLogP of 17.94, 65 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-heptanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate is sourced from PubChem (CID 154584326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).