[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate

C74H144O17P2 — CID 131783673

About [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate (PubChem CID 131783673) has the molecular formula C74H144O17P2 and a molecular weight of 1367.90 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate
• PubChem CID: 131783673
• Molecular Formula: C74H144O17P2
• Molecular Weight: 1367.90 g/mol
• Exact Mass: 1366.99
• IUPAC Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
• InChI: InChI=1S/C74H144O17P2/c1-64(2)50-42-34-26-19-15-11-9-10-12-18-22-31-40-48-56-73(78)90-70(61-85-72(77)55-47-39-33-25-29-37-45-53-67(7)8)63-89-93(82,83)87-59-68(75)58-86-92(80,81)88-62-69(91-74(79)57-49-41-32-24-23-28-36-44-52-66(5)6)60-84-71(76)54-46-38-30-21-17-14-13-16-20-27-35-43-51-65(3)4/h64-70,75H,9-63H2,1-8H3,(H,80,81)(H,82,83)/t68?,69-,70-/m1/s1
• InChIKey: WIWHNEDWFRXPSI-NMBHUINNSA-N
• XLogP: 21.26
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 71
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.90
LogP ≤ 5	21.26
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-[2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate (CID 131783673) is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate is CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

The InChIKey is WIWHNEDWFRXPSI-NMBHUINNSA-N. The full InChI is InChI=1S/C74H144O17P2/c1-64(2)50-42-34-26-19-15-11-9-10-12-18-22-31-40-48-56-73(78)90-70(61-85-72(77)55-47-39-33-25-29-37-45-53-67(7)8)63-89-93(82,83)87-59-68(75)58-86-92(80,81)88-62-69(91-74(79)57-49-41-32-24-23-28-36-44-52-66(5)6)60-84-71(76)54-46-38-30-21-17-14-13-16-20-27-35-43-51-65(3)4/h64-70,75H,9-63H2,1-8H3,(H,80,81)(H,82,83)/t68?,69-,70-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate has a molecular weight of 1367.90 g/mol, XLogP of 21.26, 71 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate is sourced from PubChem (CID 131783673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).