[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate

C65H126O17P2 — CID 131793401

About [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate

[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate (PubChem CID 131793401) has the molecular formula C65H126O17P2 and a molecular weight of 1241.65 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate
• PubChem CID: 131793401
• Molecular Formula: C65H126O17P2
• Molecular Weight: 1241.65 g/mol
• Exact Mass: 1240.85
• IUPAC Name: [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate
• SMILES: CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C
• InChI: InChI=1S/C65H126O17P2/c1-9-58(8)44-36-28-22-24-32-40-48-65(70)82-61(52-76-63(68)46-38-30-23-21-27-35-43-57(6)7)54-80-84(73,74)78-50-59(66)49-77-83(71,72)79-53-60(81-64(69)47-39-31-20-16-18-26-34-42-56(4)5)51-75-62(67)45-37-29-19-15-13-11-10-12-14-17-25-33-41-55(2)3/h55-61,66H,9-54H2,1-8H3,(H,71,72)(H,73,74)/t58?,59-,60-,61-/m1/s1
• InChIKey: DKCIKVKTXKRWJU-BZUVKMRISA-N
• XLogP: 17.75
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 62
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.65
LogP ≤ 5	17.75
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)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate (CID 131793401) is [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate is CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate?

The InChIKey is DKCIKVKTXKRWJU-BZUVKMRISA-N. The full InChI is InChI=1S/C65H126O17P2/c1-9-58(8)44-36-28-22-24-32-40-48-65(70)82-61(52-76-63(68)46-38-30-23-21-27-35-43-57(6)7)54-80-84(73,74)78-50-59(66)49-77-83(71,72)79-53-60(81-64(69)47-39-31-20-16-18-26-34-42-56(4)5)51-75-62(67)45-37-29-19-15-13-11-10-12-14-17-25-33-41-55(2)3/h55-61,66H,9-54H2,1-8H3,(H,71,72)(H,73,74)/t58?,59-,60-,61-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate?

[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate has a molecular weight of 1241.65 g/mol, XLogP of 17.75, 62 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate is sourced from PubChem (CID 131793401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).