[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate

C78H148O17P2 — CID 156953455

About [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate

[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate (PubChem CID 156953455) has the molecular formula C78H148O17P2 and a molecular weight of 1419.97 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate
• PubChem CID: 156953455
• Molecular Formula: C78H148O17P2
• Molecular Weight: 1419.97 g/mol
• Exact Mass: 1419.02
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate
• 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)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C78H148O17P2/c1-7-11-13-15-17-19-21-23-25-26-27-29-31-33-35-44-50-56-62-77(82)94-73(66-88-75(80)60-54-48-42-34-32-30-28-24-22-20-18-16-14-12-8-2)68-92-96(84,85)90-64-72(79)65-91-97(86,87)93-69-74(95-78(83)63-57-51-45-39-37-41-47-53-59-71(6)10-4)67-89-76(81)61-55-49-43-38-36-40-46-52-58-70(5)9-3/h20,22,24,28,70-74,79H,7-19,21,23,25-27,29-69H2,1-6H3,(H,84,85)(H,86,87)/b22-20-,28-24-/t70?,71?,72-,73-,74-/m1/s1
• InChIKey: AURGEVPMAAVJGU-DDENXSDLSA-N
• XLogP: 22.66
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 75
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.97
LogP ≤ 5	22.66
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)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate (CID 156953455) is [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate 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)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate?

The InChIKey is AURGEVPMAAVJGU-DDENXSDLSA-N. The full InChI is InChI=1S/C78H148O17P2/c1-7-11-13-15-17-19-21-23-25-26-27-29-31-33-35-44-50-56-62-77(82)94-73(66-88-75(80)60-54-48-42-34-32-30-28-24-22-20-18-16-14-12-8-2)68-92-96(84,85)90-64-72(79)65-91-97(86,87)93-69-74(95-78(83)63-57-51-45-39-37-41-47-53-59-71(6)10-4)67-89-76(81)61-55-49-43-38-36-40-46-52-58-70(5)9-3/h20,22,24,28,70-74,79H,7-19,21,23,25-27,29-69H2,1-6H3,(H,84,85)(H,86,87)/b22-20-,28-24-/t70?,71?,72-,73-,74-/m1/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate?

[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate has a molecular weight of 1419.97 g/mol, XLogP of 22.66, 75 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)-2,3-bis(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate is sourced from PubChem (CID 156953455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).