[(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

C109H196O16P2 — CID 165366184

About [(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

[(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 (PubChem CID 165366184) has the molecular formula C109H196O16P2 and a molecular weight of 1824.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 165366184
• Molecular Formula: C109H196O16P2
• Molecular Weight: 1824.70 g/mol
• Exact Mass: 1823.40
• IUPAC Name: [(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
• SMILES: CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCc1ccccc1)OCC(COP(=O)(OCc1ccccc1)OC[C@@H](CO/C=C\CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C109H196O16P2/c1-6-11-16-21-26-31-36-41-46-49-54-59-64-69-80-89-107(110)123-104(96-115-92-83-72-67-62-57-52-44-39-34-29-24-19-14-9-4)98-119-126(113,117-94-102-85-76-74-77-86-102)121-100-106(125-109(112)91-82-71-66-61-56-51-48-43-38-33-28-23-18-13-8-3)101-122-127(114,118-95-103-87-78-75-79-88-103)120-99-105(97-116-93-84-73-68-63-58-53-45-40-35-30-25-20-15-10-5)124-108(111)90-81-70-65-60-55-50-47-42-37-32-27-22-17-12-7-2/h74-79,83-88,92-93,104-106H,6-73,80-82,89-91,94-101H2,1-5H3/b92-83-,93-84-/t104-,105-,106?,126?,127?/m1/s1
• InChIKey: BSIRDIPLCOJDCW-IQHYKHROSA-N
• XLogP: 35.47
• TPSA: 186.88 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 101
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1824.70
LogP ≤ 5	35.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCc1ccccc1)OCC(COP(=O)(OCc1ccccc1)OC[C@@H](CO/C=C\CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(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?

The InChIKey is BSIRDIPLCOJDCW-IQHYKHROSA-N. The full InChI is InChI=1S/C109H196O16P2/c1-6-11-16-21-26-31-36-41-46-49-54-59-64-69-80-89-107(110)123-104(96-115-92-83-72-67-62-57-52-44-39-34-29-24-19-14-9-4)98-119-126(113,117-94-102-85-76-74-77-86-102)121-100-106(125-109(112)91-82-71-66-61-56-51-48-43-38-33-28-23-18-13-8-3)101-122-127(114,118-95-103-87-78-75-79-88-103)120-99-105(97-116-93-84-73-68-63-58-53-45-40-35-30-25-20-15-10-5)124-108(111)90-81-70-65-60-55-50-47-42-37-32-27-22-17-12-7-2/h74-79,83-88,92-93,104-106H,6-73,80-82,89-91,94-101H2,1-5H3/b92-83-,93-84-/t104-,105-,106?,126?,127?/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1824.70 g/mol, XLogP of 35.47, 101 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 165366184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).