[(2R)-3-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate

C62H120O17P2 — CID 131790754

About [(2R)-3-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate

[(2R)-3-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate (PubChem CID 131790754) has the molecular formula C62H120O17P2 and a molecular weight of 1199.57 g/mol. Its IUPAC name is [(2R)-3-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate
• PubChem CID: 131790754
• Molecular Formula: C62H120O17P2
• Molecular Weight: 1199.57 g/mol
• Exact Mass: 1198.80
• IUPAC Name: [(2R)-3-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate
• SMILES: CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C
• InChI: InChI=1S/C62H120O17P2/c1-9-55(8)41-33-25-20-21-29-37-45-62(67)79-58(49-72-59(64)42-34-26-17-11-10-14-22-30-38-52(2)3)51-77-81(70,71)75-47-56(63)46-74-80(68,69)76-50-57(78-61(66)44-36-28-19-13-16-24-32-40-54(6)7)48-73-60(65)43-35-27-18-12-15-23-31-39-53(4)5/h52-58,63H,9-51H2,1-8H3,(H,68,69)(H,70,71)/t55?,56?,57-,58-/m1/s1
• InChIKey: NXYWCAVKAUTHHG-QXRSBIETSA-N
• XLogP: 16.58
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 59
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.57
LogP ≤ 5	16.58
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-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate?

The IUPAC name of [(2R)-3-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate (CID 131790754) is [(2R)-3-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate.

What is the SMILES notation for [(2R)-3-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate?

The canonical SMILES for [(2R)-3-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate is CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate?

The InChIKey is NXYWCAVKAUTHHG-QXRSBIETSA-N. The full InChI is InChI=1S/C62H120O17P2/c1-9-55(8)41-33-25-20-21-29-37-45-62(67)79-58(49-72-59(64)42-34-26-17-11-10-14-22-30-38-52(2)3)51-77-81(70,71)75-47-56(63)46-74-80(68,69)76-50-57(78-61(66)44-36-28-19-13-16-24-32-40-54(6)7)48-73-60(65)43-35-27-18-12-15-23-31-39-53(4)5/h52-58,63H,9-51H2,1-8H3,(H,68,69)(H,70,71)/t55?,56?,57-,58-/m1/s1.

What are the key properties of [(2R)-3-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate?

[(2R)-3-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate has a molecular weight of 1199.57 g/mol, XLogP of 16.58, 59 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate is sourced from PubChem (CID 131790754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).