[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(14-methylhexadecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate

C71H138O17P2 — CID 131783590

About [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(14-methylhexadecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(14-methylhexadecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate (PubChem CID 131783590) has the molecular formula C71H138O17P2 and a molecular weight of 1325.82 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(14-methylhexadecanoyloxy)-2-(10-methylundecanoyloxy)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-(14-methylhexadecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate
• PubChem CID: 131783590
• Molecular Formula: C71H138O17P2
• Molecular Weight: 1325.82 g/mol
• Exact Mass: 1324.94
• IUPAC Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(14-methylhexadecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate
• SMILES: CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
• InChI: InChI=1S/C71H138O17P2/c1-9-64(8)50-42-34-25-19-16-17-20-26-35-43-51-68(73)81-58-67(88-71(76)54-46-38-30-29-33-41-49-63(6)7)60-86-90(79,80)84-56-65(72)55-83-89(77,78)85-59-66(57-82-69(74)52-44-36-28-22-24-32-40-48-62(4)5)87-70(75)53-45-37-27-21-15-13-11-10-12-14-18-23-31-39-47-61(2)3/h61-67,72H,9-60H2,1-8H3,(H,77,78)(H,79,80)/t64?,65?,66-,67-/m1/s1
• InChIKey: OXXHIRZFWJSYSR-YNVAKKACSA-N
• XLogP: 20.09
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 68
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.82
LogP ≤ 5	20.09
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-(14-methylhexadecanoyloxy)-2-(10-methylundecanoyloxy)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-(14-methylhexadecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate (CID 131783590) is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(14-methylhexadecanoyloxy)-2-(10-methylundecanoyloxy)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-(14-methylhexadecanoyloxy)-2-(10-methylundecanoyloxy)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-(14-methylhexadecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate is CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(14-methylhexadecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

The InChIKey is OXXHIRZFWJSYSR-YNVAKKACSA-N. The full InChI is InChI=1S/C71H138O17P2/c1-9-64(8)50-42-34-25-19-16-17-20-26-35-43-51-68(73)81-58-67(88-71(76)54-46-38-30-29-33-41-49-63(6)7)60-86-90(79,80)84-56-65(72)55-83-89(77,78)85-59-66(57-82-69(74)52-44-36-28-22-24-32-40-48-62(4)5)87-70(75)53-45-37-27-21-15-13-11-10-12-14-18-23-31-39-47-61(2)3/h61-67,72H,9-60H2,1-8H3,(H,77,78)(H,79,80)/t64?,65?,66-,67-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(14-methylhexadecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate?

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(14-methylhexadecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate has a molecular weight of 1325.82 g/mol, XLogP of 20.09, 68 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-(14-methylhexadecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate is sourced from PubChem (CID 131783590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).