[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate

C66H128O17P2 — CID 156917087

IUPAC[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C66H128O17P2/c1-5-9-13-17-21-25-28-30-32-34-37-41-45-49-53-66(71)83-62(57-77-64(69)51-47-43-39-36-33-31-29-26-22-18-14-10-6-2)59-81-85(74,75)79-55-60(67)54-78-84(72,73)80-58-61(56-76-63(68)50-46-42-38-24-20-16-12-8-4)82-65(70)52-48-44-40-35-27-23-19-15-11-7-3/h60-62,67H,5-59H2,1-4H3,(H,72,73)(H,74,75)/t60-,61+,62+/m0/s1
InChIKeyDBHLITOULSUZMG-ZOUCRUKKSA-N
MW1255.68 g/mol
LogP18.72
Rot. Bonds67

About [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate (PubChem CID 156917087) has the molecular formula C66H128O17P2 and a molecular weight of 1255.68 g/mol. Its IUPAC name is [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate.

Molecular Properties

Compound Name[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate
PubChem CID156917087
Molecular FormulaC66H128O17P2
Molecular Weight1255.68 g/mol
Exact Mass1254.86
IUPAC Name[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C66H128O17P2/c1-5-9-13-17-21-25-28-30-32-34-37-41-45-49-53-66(71)83-62(57-77-64(69)51-47-43-39-36-33-31-29-26-22-18-14-10-6-2)59-81-85(74,75)79-55-60(67)54-78-84(72,73)80-58-61(56-76-63(68)50-46-42-38-24-20-16-12-8-4)82-65(70)52-48-44-40-35-27-23-19-15-11-7-3/h60-62,67H,5-59H2,1-4H3,(H,72,73)(H,74,75)/t60-,61+,62+/m0/s1
InChIKeyDBHLITOULSUZMG-ZOUCRUKKSA-N
XLogP18.72
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds67
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.68
LogP ≤ 518.72
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-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate?
The IUPAC name of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate (CID 156917087) is [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate.
What is the SMILES notation for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate?
The canonical SMILES for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate?
The InChIKey is DBHLITOULSUZMG-ZOUCRUKKSA-N. The full InChI is InChI=1S/C66H128O17P2/c1-5-9-13-17-21-25-28-30-32-34-37-41-45-49-53-66(71)83-62(57-77-64(69)51-47-43-39-36-33-31-29-26-22-18-14-10-6-2)59-81-85(74,75)79-55-60(67)54-78-84(72,73)80-58-61(56-76-63(68)50-46-42-38-24-20-16-12-8-4)82-65(70)52-48-44-40-35-27-23-19-15-11-7-3/h60-62,67H,5-59H2,1-4H3,(H,72,73)(H,74,75)/t60-,61+,62+/m0/s1.
What are the key properties of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate?
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate has a molecular weight of 1255.68 g/mol, XLogP of 18.72, 67 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptadecanoate is sourced from PubChem (CID 156917087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).