[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate

C98H159NO20P2 — CID 91170110

IUPAC[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCc1ccccc1)OC[C@H](COP(=O)(OCc1ccccc1)OC[C@@H](COC(=O)OCCCCCCCCCCCNC(=O)OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC)OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C98H159NO20P2/c1-4-7-10-13-16-19-22-25-28-32-37-42-59-72-94(100)109-81-92(118-95(101)73-60-43-38-33-29-26-23-20-17-14-11-8-5-2)85-116-120(105,112-79-89-68-55-49-56-69-89)114-83-91(108-77-87-64-51-47-52-65-87)84-115-121(106,113-80-90-70-57-50-58-71-90)117-86-93(119-96(102)74-61-44-39-34-30-27-24-21-18-15-12-9-6-3)82-111-98(104)107-76-63-46-41-36-31-35-40-45-62-75-99-97(103)110-78-88-66-53-48-54-67-88/h47-58,64-71,91-93H,4-46,59-63,72-86H2,1-3H3,(H,99,103)/t91-,92-,93-,120?,121?/m1/s1
InChIKeyRFEILAUCAQGYDS-RLKBLJMRSA-N
MW1733.28 g/mol
LogP27.69
Rot. Bonds83

About [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate

[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate (PubChem CID 91170110) has the molecular formula C98H159NO20P2 and a molecular weight of 1733.28 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
PubChem CID91170110
Molecular FormulaC98H159NO20P2
Molecular Weight1733.28 g/mol
Exact Mass1732.09
IUPAC Name[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCc1ccccc1)OC[C@H](COP(=O)(OCc1ccccc1)OC[C@@H](COC(=O)OCCCCCCCCCCCNC(=O)OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC)OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C98H159NO20P2/c1-4-7-10-13-16-19-22-25-28-32-37-42-59-72-94(100)109-81-92(118-95(101)73-60-43-38-33-29-26-23-20-17-14-11-8-5-2)85-116-120(105,112-79-89-68-55-49-56-69-89)114-83-91(108-77-87-64-51-47-52-65-87)84-115-121(106,113-80-90-70-57-50-58-71-90)117-86-93(119-96(102)74-61-44-39-34-30-27-24-21-18-15-12-9-6-3)82-111-98(104)107-76-63-46-41-36-31-35-40-45-62-75-99-97(103)110-78-88-66-53-48-54-67-88/h47-58,64-71,91-93H,4-46,59-63,72-86H2,1-3H3,(H,99,103)/t91-,92-,93-,120?,121?/m1/s1
InChIKeyRFEILAUCAQGYDS-RLKBLJMRSA-N
XLogP27.69
TPSA251.51 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds83
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001733.28
LogP ≤ 527.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

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'}

Analyze [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate with MolForge

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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-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
CID 91130264
[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 101338660
[(2R)-2-hexadecanoyloxy-3-[phenylmethoxy-[2-(phenylmethoxycarbonylamino)ethoxy]phosphoryl]oxypropyl] (10R)-10-methyloctadecanoate
CID 46210002
[(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
[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
CID 70839932
[(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
[(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)-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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate?
The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate (CID 91170110) is [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCc1ccccc1)OC[C@H](COP(=O)(OCc1ccccc1)OC[C@@H](COC(=O)OCCCCCCCCCCCNC(=O)OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC)OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate?
The InChIKey is RFEILAUCAQGYDS-RLKBLJMRSA-N. The full InChI is InChI=1S/C98H159NO20P2/c1-4-7-10-13-16-19-22-25-28-32-37-42-59-72-94(100)109-81-92(118-95(101)73-60-43-38-33-29-26-23-20-17-14-11-8-5-2)85-116-120(105,112-79-89-68-55-49-56-69-89)114-83-91(108-77-87-64-51-47-52-65-87)84-115-121(106,113-80-90-70-57-50-58-71-90)117-86-93(119-96(102)74-61-44-39-34-30-27-24-21-18-15-12-9-6-3)82-111-98(104)107-76-63-46-41-36-31-35-40-45-62-75-99-97(103)110-78-88-66-53-48-54-67-88/h47-58,64-71,91-93H,4-46,59-63,72-86H2,1-3H3,(H,99,103)/t91-,92-,93-,120?,121?/m1/s1.
What are the key properties of [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate?
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate has a molecular weight of 1733.28 g/mol, XLogP of 27.69, 83 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 91170110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).