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

C79H150O17P2 — CID 156914046

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

[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] pentacosanoate (PubChem CID 156914046) has the molecular formula C79H150O17P2 and a molecular weight of 1434.00 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] pentacosanoate
• PubChem CID: 156914046
• Molecular Formula: C79H150O17P2
• Molecular Weight: 1434.00 g/mol
• Exact Mass: 1433.03
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] pentacosanoate
• 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)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C79H150O17P2/c1-6-10-13-16-19-21-23-25-27-28-29-30-31-32-33-35-37-39-44-49-54-59-64-78(83)96-75(69-90-77(82)63-58-53-48-43-38-36-34-26-24-22-20-17-14-11-7-2)71-94-98(87,88)92-67-73(80)66-91-97(85,86)93-70-74(68-89-76(81)62-57-52-46-18-15-12-8-3)95-79(84)65-60-55-50-45-41-40-42-47-51-56-61-72(5)9-4/h22,24,26,34,72-75,80H,6-21,23,25,27-33,35-71H2,1-5H3,(H,85,86)(H,87,88)/b24-22-,34-26-/t72?,73-,74+,75+/m0/s1
• InChIKey: CTMWTGAUSCXGTN-GOWHYHGNSA-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-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] pentacosanoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] pentacosanoate (CID 156914046) is [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] pentacosanoate.

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

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] pentacosanoate 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)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is CTMWTGAUSCXGTN-GOWHYHGNSA-N. The full InChI is InChI=1S/C79H150O17P2/c1-6-10-13-16-19-21-23-25-27-28-29-30-31-32-33-35-37-39-44-49-54-59-64-78(83)96-75(69-90-77(82)63-58-53-48-43-38-36-34-26-24-22-20-17-14-11-7-2)71-94-98(87,88)92-67-73(80)66-91-97(85,86)93-70-74(68-89-76(81)62-57-52-46-18-15-12-8-3)95-79(84)65-60-55-50-45-41-40-42-47-51-56-61-72(5)9-4/h22,24,26,34,72-75,80H,6-21,23,25,27-33,35-71H2,1-5H3,(H,85,86)(H,87,88)/b24-22-,34-26-/t72?,73-,74+,75+/m0/s1.

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

[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] pentacosanoate 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-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 156914046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).