[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

C86H144O17P2 — CID 101338660

IUPAC[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCc1ccccc1)OCC(COP(=O)(OCc1ccccc1)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OCc1ccccc1)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C86H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-54-64-83(87)94-71-81(102-85(89)66-56-43-39-35-31-27-23-19-15-11-7-3)75-100-104(91,96-69-78-60-50-46-51-61-78)98-73-80(93-68-77-58-48-45-49-59-77)74-99-105(92,97-70-79-62-52-47-53-63-79)101-76-82(103-86(90)67-57-44-40-36-32-28-24-20-16-12-8-4)72-95-84(88)65-55-42-38-34-30-26-22-18-14-10-6-2/h45-53,58-63,80-82H,5-44,54-57,64-76H2,1-4H3/t80?,81-,82-,104?,105?/m1/s1
InChIKeyBQLFILHOIXGLMK-XGXJQFOLSA-N
MW1512.03 g/mol
LogP25.00
Rot. Bonds75

About [(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 101338660) has the molecular formula C86H144O17P2 and a molecular weight of 1512.03 g/mol. Its IUPAC name is [(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
PubChem CID101338660
Molecular FormulaC86H144O17P2
Molecular Weight1512.03 g/mol
Exact Mass1510.99
IUPAC Name[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCc1ccccc1)OCC(COP(=O)(OCc1ccccc1)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OCc1ccccc1)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C86H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-54-64-83(87)94-71-81(102-85(89)66-56-43-39-35-31-27-23-19-15-11-7-3)75-100-104(91,96-69-78-60-50-46-51-61-78)98-73-80(93-68-77-58-48-45-49-59-77)74-99-105(92,97-70-79-62-52-47-53-63-79)101-76-82(103-86(90)67-57-44-40-36-32-28-24-20-16-12-8-4)72-95-84(88)65-55-42-38-34-30-26-22-18-14-10-6-2/h45-53,58-63,80-82H,5-44,54-57,64-76H2,1-4H3/t80?,81-,82-,104?,105?/m1/s1
InChIKeyBQLFILHOIXGLMK-XGXJQFOLSA-N
XLogP25.00
TPSA203.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds75
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001512.03
LogP ≤ 525.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate
CID 10953073
[3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
CID 23420848
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
CID 91170110
[(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate
CID 44605633
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
CID 91130264
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate
CID 165342805
[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 46176279
[(2R)-2-hexadecanoyloxy-3-[phenylmethoxy-[2-(phenylmethoxycarbonylamino)ethoxy]phosphoryl]oxypropyl] (10R)-10-methyloctadecanoate
CID 46210002
[(2R)-1-[(Z)-hexadec-1-enoxy]-3-[[3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-octadecanoyloxypropoxy]-phenylmethoxyphosphoryl]oxy-2-octadecanoyloxypropoxy]-phenylmethoxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 165366184
[(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11147639
[(2R)-2-hexanoyloxy-3-[phenylmethoxy-[(2S,3S,5R,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
CID 44605813

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (CID 101338660) is [(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCc1ccccc1)OCC(COP(=O)(OCc1ccccc1)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OCc1ccccc1)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is BQLFILHOIXGLMK-XGXJQFOLSA-N. The full InChI is InChI=1S/C86H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-54-64-83(87)94-71-81(102-85(89)66-56-43-39-35-31-27-23-19-15-11-7-3)75-100-104(91,96-69-78-60-50-46-51-61-78)98-73-80(93-68-77-58-48-45-49-59-77)74-99-105(92,97-70-79-62-52-47-53-63-79)101-76-82(103-86(90)67-57-44-40-36-32-28-24-20-16-12-8-4)72-95-84(88)65-55-42-38-34-30-26-22-18-14-10-6-2/h45-53,58-63,80-82H,5-44,54-57,64-76H2,1-4H3/t80?,81-,82-,104?,105?/m1/s1.
What are the key properties of [(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 1512.03 g/mol, XLogP of 25.00, 75 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 101338660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).