[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate

C73H142O17P2 — CID 131787281

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate (PubChem CID 131787281) has the molecular formula C73H142O17P2 and a molecular weight of 1353.87 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate
• PubChem CID: 131787281
• Molecular Formula: C73H142O17P2
• Molecular Weight: 1353.87 g/mol
• Exact Mass: 1352.97
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate
• SMILES: CCC(C)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C73H142O17P2/c1-9-66(8)52-44-36-27-23-24-28-37-45-53-70(75)83-59-68(89-72(77)55-47-39-29-21-17-12-10-11-15-19-25-33-41-49-63(2)3)61-87-91(79,80)85-57-67(74)58-86-92(81,82)88-62-69(60-84-71(76)54-46-38-32-31-35-43-51-65(6)7)90-73(78)56-48-40-30-22-18-14-13-16-20-26-34-42-50-64(4)5/h63-69,74H,9-62H2,1-8H3,(H,79,80)(H,81,82)/t66?,67-,68-,69-/m1/s1
• InChIKey: JDHZSOWRCLWEPQ-VZZKVGHUSA-N
• XLogP: 20.87
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 70
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.87
LogP ≤ 5	20.87
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-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate (CID 131787281) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate is CCC(C)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate?

The InChIKey is JDHZSOWRCLWEPQ-VZZKVGHUSA-N. The full InChI is InChI=1S/C73H142O17P2/c1-9-66(8)52-44-36-27-23-24-28-37-45-53-70(75)83-59-68(89-72(77)55-47-39-29-21-17-12-10-11-15-19-25-33-41-49-63(2)3)61-87-91(79,80)85-57-67(74)58-86-92(81,82)88-62-69(60-84-71(76)54-46-38-32-31-35-43-51-65(6)7)90-73(78)56-48-40-30-22-18-14-13-16-20-26-34-42-50-64(4)5/h63-69,74H,9-62H2,1-8H3,(H,79,80)(H,81,82)/t66?,67-,68-,69-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate has a molecular weight of 1353.87 g/mol, XLogP of 20.87, 70 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate is sourced from PubChem (CID 131787281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).