[(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate

C49H94O17P2 — CID 155295744

About [(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate

[(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate (PubChem CID 155295744) has the molecular formula C49H94O17P2 and a molecular weight of 1017.22 g/mol. Its IUPAC name is [(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate
• PubChem CID: 155295744
• Molecular Formula: C49H94O17P2
• Molecular Weight: 1017.22 g/mol
• Exact Mass: 1016.60
• IUPAC Name: [(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCC)OC(=O)CCCCCCCCCC)OC(=O)CCCCC
• InChI: InChI=1S/C49H94O17P2/c1-5-9-13-15-17-19-20-21-22-23-24-25-27-28-31-34-47(52)60-40-45(65-48(53)35-30-11-7-3)42-64-68(57,58)62-38-43(50)37-61-67(55,56)63-41-44(39-59-46(51)33-12-8-4)66-49(54)36-32-29-26-18-16-14-10-6-2/h43-45,50H,5-42H2,1-4H3,(H,55,56)(H,57,58)/t43-,44+,45+/m0/s1
• InChIKey: SQVRMLBQQJDJLC-DZRFKLJISA-N
• XLogP: 12.09
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 50
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.22
LogP ≤ 5	12.09
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)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate?

The IUPAC name of [(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate (CID 155295744) is [(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate.

What is the SMILES notation for [(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate?

The canonical SMILES for [(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCC)OC(=O)CCCCCCCCCC)OC(=O)CCCCC.

What is the InChIKey of [(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate?

The InChIKey is SQVRMLBQQJDJLC-DZRFKLJISA-N. The full InChI is InChI=1S/C49H94O17P2/c1-5-9-13-15-17-19-20-21-22-23-24-25-27-28-31-34-47(52)60-40-45(65-48(53)35-30-11-7-3)42-64-68(57,58)62-38-43(50)37-61-67(55,56)63-41-44(39-59-46(51)33-12-8-4)66-49(54)36-32-29-26-18-16-14-10-6-2/h43-45,50H,5-42H2,1-4H3,(H,55,56)(H,57,58)/t43-,44+,45+/m0/s1.

What are the key properties of [(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate?

[(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate has a molecular weight of 1017.22 g/mol, XLogP of 12.09, 50 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-pentanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] octadecanoate is sourced from PubChem (CID 155295744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).