[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate

C84H164O17P2 — CID 156956126

About [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate

[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate (PubChem CID 156956126) has the molecular formula C84H164O17P2 and a molecular weight of 1508.17 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate
• PubChem CID: 156956126
• Molecular Formula: C84H164O17P2
• Molecular Weight: 1508.17 g/mol
• Exact Mass: 1507.14
• IUPAC Name: [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate
• SMILES: CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C84H164O17P2/c1-9-77(8)63-55-47-39-31-23-19-16-17-20-24-32-40-48-56-64-81(86)94-70-79(100-83(88)66-58-50-42-33-25-21-15-13-11-10-12-14-18-22-28-36-44-52-60-74(2)3)72-98-102(90,91)96-68-78(85)69-97-103(92,93)99-73-80(101-84(89)67-59-51-43-35-27-30-38-46-54-62-76(6)7)71-95-82(87)65-57-49-41-34-26-29-37-45-53-61-75(4)5/h74-80,85H,9-73H2,1-8H3,(H,90,91)(H,92,93)/t77?,78-,79-,80-/m1/s1
• InChIKey: NDOFQWQKQOZMFI-TZDXMKFOSA-N
• XLogP: 25.16
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 81
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1508.17
LogP ≤ 5	25.16
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate?

The IUPAC name of [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate (CID 156956126) is [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate is CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate?

The InChIKey is NDOFQWQKQOZMFI-TZDXMKFOSA-N. The full InChI is InChI=1S/C84H164O17P2/c1-9-77(8)63-55-47-39-31-23-19-16-17-20-24-32-40-48-56-64-81(86)94-70-79(100-83(88)66-58-50-42-33-25-21-15-13-11-10-12-14-18-22-28-36-44-52-60-74(2)3)72-98-102(90,91)96-68-78(85)69-97-103(92,93)99-73-80(101-84(89)67-59-51-43-35-27-30-38-46-54-62-76(6)7)71-95-82(87)65-57-49-41-34-26-29-37-45-53-61-75(4)5/h74-80,85H,9-73H2,1-8H3,(H,90,91)(H,92,93)/t77?,78-,79-,80-/m1/s1.

What are the key properties of [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate?

[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate has a molecular weight of 1508.17 g/mol, XLogP of 25.16, 81 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(13-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 156956126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).