[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate

C91H154NO19P3 — CID 91130264

IUPAC[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCc1ccccc1)OC[C@H](COP(=O)(OCc1ccccc1)OC[C@@H](COC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC)OP)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C91H154NO19P3/c1-4-7-10-13-16-19-22-25-28-32-37-42-56-67-87(93)100-75-84(109-89(95)69-58-44-39-33-29-26-23-20-17-14-11-8-5-2)77-105-113(98,103-73-82-63-52-48-53-64-82)107-79-86(111-112)80-108-114(99,104-74-83-65-54-49-55-66-83)106-78-85(110-90(96)70-59-45-40-34-30-27-24-21-18-15-12-9-6-3)76-101-88(94)68-57-43-38-35-31-36-41-46-60-71-92-91(97)102-72-81-61-50-47-51-62-81/h47-55,61-66,84-86H,4-46,56-60,67-80,112H2,1-3H3,(H,92,97)/t84-,85-,86-,113?,114?/m1/s1
InChIKeyLYYVOABQZHTOJK-DPKAZWTQSA-N
MW1659.14 g/mol
LogP26.06
Rot. Bonds81

About [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate

[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate (PubChem CID 91130264) has the molecular formula C91H154NO19P3 and a molecular weight of 1659.14 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
PubChem CID91130264
Molecular FormulaC91H154NO19P3
Molecular Weight1659.14 g/mol
Exact Mass1658.03
IUPAC Name[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCc1ccccc1)OC[C@H](COP(=O)(OCc1ccccc1)OC[C@@H](COC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC)OP)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C91H154NO19P3/c1-4-7-10-13-16-19-22-25-28-32-37-42-56-67-87(93)100-75-84(109-89(95)69-58-44-39-33-29-26-23-20-17-14-11-8-5-2)77-105-113(98,103-73-82-63-52-48-53-64-82)107-79-86(111-112)80-108-114(99,104-74-83-65-54-49-55-66-83)106-78-85(110-90(96)70-59-45-40-34-30-27-24-21-18-15-12-9-6-3)76-101-88(94)68-57-43-38-35-31-36-41-46-60-71-92-91(97)102-72-81-61-50-47-51-62-81/h47-55,61-66,84-86H,4-46,56-60,67-80,112H2,1-3H3,(H,92,97)/t84-,85-,86-,113?,114?/m1/s1
InChIKeyLYYVOABQZHTOJK-DPKAZWTQSA-N
XLogP26.06
TPSA242.28 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds81
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001659.14
LogP ≤ 526.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-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-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
CID 91170110
[(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
[(2R)-2-hexadecanoyloxy-3-[phenylmethoxy-[2-(phenylmethoxycarbonylamino)ethoxy]phosphoryl]oxypropyl] (10R)-10-methyloctadecanoate
CID 46210002
[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
CID 70839932
[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 101338660
[(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-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate?
The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate (CID 91130264) is [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCc1ccccc1)OC[C@H](COP(=O)(OCc1ccccc1)OC[C@@H](COC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC)OP)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate?
The InChIKey is LYYVOABQZHTOJK-DPKAZWTQSA-N. The full InChI is InChI=1S/C91H154NO19P3/c1-4-7-10-13-16-19-22-25-28-32-37-42-56-67-87(93)100-75-84(109-89(95)69-58-44-39-33-29-26-23-20-17-14-11-8-5-2)77-105-113(98,103-73-82-63-52-48-53-64-82)107-79-86(111-112)80-108-114(99,104-74-83-65-54-49-55-66-83)106-78-85(110-90(96)70-59-45-40-34-30-27-24-21-18-15-12-9-6-3)76-101-88(94)68-57-43-38-35-31-36-41-46-60-71-92-91(97)102-72-81-61-50-47-51-62-81/h47-55,61-66,84-86H,4-46,56-60,67-80,112H2,1-3H3,(H,92,97)/t84-,85-,86-,113?,114?/m1/s1.
What are the key properties of [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate?
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate has a molecular weight of 1659.14 g/mol, XLogP of 26.06, 81 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 91130264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).