[(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] nonadecanoate

C79H150O17P2 — CID 156958947

About [(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] nonadecanoate

[(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] nonadecanoate (PubChem CID 156958947) has the molecular formula C79H150O17P2 and a molecular weight of 1434.00 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] nonadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] nonadecanoate
• PubChem CID: 156958947
• Molecular Formula: C79H150O17P2
• Molecular Weight: 1434.00 g/mol
• Exact Mass: 1433.03
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] nonadecanoate
• SMILES: CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C79H150O17P2/c1-6-10-13-16-19-22-25-28-30-32-35-38-44-49-54-59-64-78(83)95-74(68-90-77(82)63-58-53-48-43-37-34-31-29-26-23-20-17-14-11-7-2)70-93-97(85,86)91-66-73(80)67-92-98(87,88)94-71-75(69-89-76(81)62-57-52-47-42-36-33-27-24-21-18-15-12-8-3)96-79(84)65-60-55-50-45-40-39-41-46-51-56-61-72(5)9-4/h23,26,29,31,72-75,80H,6-22,24-25,27-28,30,32-71H2,1-5H3,(H,85,86)(H,87,88)/b26-23-,31-29-/t72?,73-,74-,75-/m1/s1
• InChIKey: SJGBZXLANOKJRI-NITRYXPOSA-N
• XLogP: 23.20
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 77
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.00
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] nonadecanoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] nonadecanoate (CID 156958947) is [(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] nonadecanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] nonadecanoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] nonadecanoate is CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] nonadecanoate?

The InChIKey is SJGBZXLANOKJRI-NITRYXPOSA-N. The full InChI is InChI=1S/C79H150O17P2/c1-6-10-13-16-19-22-25-28-30-32-35-38-44-49-54-59-64-78(83)95-74(68-90-77(82)63-58-53-48-43-37-34-31-29-26-23-20-17-14-11-7-2)70-93-97(85,86)91-66-73(80)67-92-98(87,88)94-71-75(69-89-76(81)62-57-52-47-42-36-33-27-24-21-18-15-12-8-3)96-79(84)65-60-55-50-45-40-39-41-46-51-56-61-72(5)9-4/h23,26,29,31,72-75,80H,6-22,24-25,27-28,30,32-71H2,1-5H3,(H,85,86)(H,87,88)/b26-23-,31-29-/t72?,73-,74-,75-/m1/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] nonadecanoate?

[(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] nonadecanoate has a molecular weight of 1434.00 g/mol, XLogP of 23.20, 77 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] nonadecanoate is sourced from PubChem (CID 156958947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).