[(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate

C84H160O17P2 — CID 156955274

About [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate

[(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate (PubChem CID 156955274) has the molecular formula C84H160O17P2 and a molecular weight of 1504.13 g/mol. Its IUPAC name is [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate
• PubChem CID: 156955274
• Molecular Formula: C84H160O17P2
• Molecular Weight: 1504.13 g/mol
• Exact Mass: 1503.11
• IUPAC Name: [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate
• SMILES: CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C84H160O17P2/c1-6-10-13-16-19-22-25-28-31-33-35-38-40-43-46-52-57-62-67-81(86)94-73-79(100-83(88)70-65-60-55-48-45-42-39-36-34-32-29-26-23-20-17-14-11-7-2)75-98-102(90,91)96-71-78(85)72-97-103(92,93)99-76-80(74-95-82(87)68-63-58-53-50-49-51-56-61-66-77(5)9-4)101-84(89)69-64-59-54-47-44-41-37-30-27-24-21-18-15-12-8-3/h24,27,30,37,77-80,85H,6-23,25-26,28-29,31-36,38-76H2,1-5H3,(H,90,91)(H,92,93)/b27-24-,37-30-/t77?,78-,79-,80-/m1/s1
• InChIKey: WGJNNBSGOGBDBG-HQVSSAOKSA-N
• XLogP: 25.15
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 82
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1504.13
LogP ≤ 5	25.15
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)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate?

The IUPAC name of [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate (CID 156955274) is [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate.

What is the SMILES notation for [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate?

The canonical SMILES for [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate is CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate?

The InChIKey is WGJNNBSGOGBDBG-HQVSSAOKSA-N. The full InChI is InChI=1S/C84H160O17P2/c1-6-10-13-16-19-22-25-28-31-33-35-38-40-43-46-52-57-62-67-81(86)94-73-79(100-83(88)70-65-60-55-48-45-42-39-36-34-32-29-26-23-20-17-14-11-7-2)75-98-102(90,91)96-71-78(85)72-97-103(92,93)99-76-80(74-95-82(87)68-63-58-53-50-49-51-56-61-66-77(5)9-4)101-84(89)69-64-59-54-47-44-41-37-30-27-24-21-18-15-12-8-3/h24,27,30,37,77-80,85H,6-23,25-26,28-29,31-36,38-76H2,1-5H3,(H,90,91)(H,92,93)/b27-24-,37-30-/t77?,78-,79-,80-/m1/s1.

What are the key properties of [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate?

[(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate has a molecular weight of 1504.13 g/mol, XLogP of 25.15, 82 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-henicosanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltetradecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] henicosanoate is sourced from PubChem (CID 156955274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).