sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate

C54H97N3NaO14P — CID 156598934

About sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate

sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate (PubChem CID 156598934) has the molecular formula C54H97N3NaO14P and a molecular weight of 1066.34 g/mol. Its IUPAC name is sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate.

Molecular Properties

• Compound Name: sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate
• PubChem CID: 156598934
• Molecular Formula: C54H97N3NaO14P
• Molecular Weight: 1066.34 g/mol
• Exact Mass: 1065.66
• IUPAC Name: sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]
• InChI: InChI=1S/C54H98N3O14P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-53(62)68-45-48(71-54(63)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46-70-72(64,65)69-42-39-56-50(59)47-67-44-43-66-41-38-55-49(58)37-40-57-51(60)35-36-52(57)61;/h35-36,48H,3-34,37-47H2,1-2H3,(H,55,58)(H,56,59)(H,64,65);/q;+1/p-1/t48-;/m1./s1
• InChIKey: RCFAZCYOANIKLN-AKZQISGYSA-M
• XLogP: 7.05
• TPSA: 225.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 53
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.34
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate?

The IUPAC name of sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate (CID 156598934) is sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate.

What is the SMILES notation for sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate?

The canonical SMILES for sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+].

What is the InChIKey of sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate?

The InChIKey is RCFAZCYOANIKLN-AKZQISGYSA-M. The full InChI is InChI=1S/C54H98N3O14P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-53(62)68-45-48(71-54(63)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46-70-72(64,65)69-42-39-56-50(59)47-67-44-43-66-41-38-55-49(58)37-40-57-51(60)35-36-52(57)61;/h35-36,48H,3-34,37-47H2,1-2H3,(H,55,58)(H,56,59)(H,64,65);/q;+1/p-1/t48-;/m1./s1.

What are the key properties of sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate?

sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate has a molecular weight of 1066.34 g/mol, XLogP of 7.05, 53 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]ethyl phosphate is sourced from PubChem (CID 156598934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).