[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate

C59H114O17P2 — CID 156908425

IUPAC[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C59H114O17P2/c1-5-9-13-17-21-23-25-27-29-33-36-40-44-57(62)70-50-55(76-59(64)46-42-38-34-30-28-26-24-22-18-14-10-6-2)52-74-78(67,68)72-48-53(60)47-71-77(65,66)73-51-54(75-58(63)45-41-37-32-20-16-12-8-4)49-69-56(61)43-39-35-31-19-15-11-7-3/h53-55,60H,5-52H2,1-4H3,(H,65,66)(H,67,68)/t53-,54+,55+/m0/s1
InChIKeyFBHIBKGOVCTQTI-SQTUBTBJSA-N
MW1157.49 g/mol
LogP15.99
Rot. Bonds60

About [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate

[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate (PubChem CID 156908425) has the molecular formula C59H114O17P2 and a molecular weight of 1157.49 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
PubChem CID156908425
Molecular FormulaC59H114O17P2
Molecular Weight1157.49 g/mol
Exact Mass1156.75
IUPAC Name[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C59H114O17P2/c1-5-9-13-17-21-23-25-27-29-33-36-40-44-57(62)70-50-55(76-59(64)46-42-38-34-30-28-26-24-22-18-14-10-6-2)52-74-78(67,68)72-48-53(60)47-71-77(65,66)73-51-54(75-58(63)45-41-37-32-20-16-12-8-4)49-69-56(61)43-39-35-31-19-15-11-7-3/h53-55,60H,5-52H2,1-4H3,(H,65,66)(H,67,68)/t53-,54+,55+/m0/s1
InChIKeyFBHIBKGOVCTQTI-SQTUBTBJSA-N
XLogP15.99
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds60
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.49
LogP ≤ 515.99
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)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate?
The IUPAC name of [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate (CID 156908425) is [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate.
What is the SMILES notation for [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate?
The canonical SMILES for [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate is CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate?
The InChIKey is FBHIBKGOVCTQTI-SQTUBTBJSA-N. The full InChI is InChI=1S/C59H114O17P2/c1-5-9-13-17-21-23-25-27-29-33-36-40-44-57(62)70-50-55(76-59(64)46-42-38-34-30-28-26-24-22-18-14-10-6-2)52-74-78(67,68)72-48-53(60)47-71-77(65,66)73-51-54(75-58(63)45-41-37-32-20-16-12-8-4)49-69-56(61)43-39-35-31-19-15-11-7-3/h53-55,60H,5-52H2,1-4H3,(H,65,66)(H,67,68)/t53-,54+,55+/m0/s1.
What are the key properties of [(2R)-3-[[(2S)-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate?
[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate has a molecular weight of 1157.49 g/mol, XLogP of 15.99, 60 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)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate is sourced from PubChem (CID 156908425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).