[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate

C68H132O17P2 — CID 131791328

About [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate

[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate (PubChem CID 131791328) has the molecular formula C68H132O17P2 and a molecular weight of 1283.73 g/mol. Its IUPAC name is [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate
• PubChem CID: 131791328
• Molecular Formula: C68H132O17P2
• Molecular Weight: 1283.73 g/mol
• Exact Mass: 1282.89
• IUPAC Name: [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate
• SMILES: CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC
• InChI: InChI=1S/C68H132O17P2/c1-9-60(7)46-38-30-24-26-33-41-49-66(71)79-55-64(85-68(73)51-43-35-27-25-31-39-47-61(8)10-2)57-83-87(76,77)81-53-62(69)52-80-86(74,75)82-56-63(84-67(72)50-42-34-23-19-18-21-29-37-45-59(5)6)54-78-65(70)48-40-32-22-17-15-13-11-12-14-16-20-28-36-44-58(3)4/h58-64,69H,9-57H2,1-8H3,(H,74,75)(H,76,77)/t60?,61?,62-,63-,64-/m1/s1
• InChIKey: YJUBIIJSJYIDFQ-UCBAECANSA-N
• XLogP: 18.92
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 65
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.73
LogP ≤ 5	18.92
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-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate?

The IUPAC name of [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate (CID 131791328) is [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate.

What is the SMILES notation for [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate?

The canonical SMILES for [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate is CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate?

The InChIKey is YJUBIIJSJYIDFQ-UCBAECANSA-N. The full InChI is InChI=1S/C68H132O17P2/c1-9-60(7)46-38-30-24-26-33-41-49-66(71)79-55-64(85-68(73)51-43-35-27-25-31-39-47-61(8)10-2)57-83-87(76,77)81-53-62(69)52-80-86(74,75)82-56-63(84-67(72)50-42-34-23-19-18-21-29-37-45-59(5)6)54-78-65(70)48-40-32-22-17-15-13-11-12-14-16-20-28-36-44-58(3)4/h58-64,69H,9-57H2,1-8H3,(H,74,75)(H,76,77)/t60?,61?,62-,63-,64-/m1/s1.

What are the key properties of [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate?

[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate has a molecular weight of 1283.73 g/mol, XLogP of 18.92, 65 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] 17-methyloctadecanoate is sourced from PubChem (CID 131791328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).