sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate

C57H105NaO10S — CID 71439620

About sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate

sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate (PubChem CID 71439620) has the molecular formula C57H105NaO10S and a molecular weight of 1005.51 g/mol. Its IUPAC name is sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate.

Molecular Properties

• Compound Name: sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate
• PubChem CID: 71439620
• Molecular Formula: C57H105NaO10S
• Molecular Weight: 1005.51 g/mol
• Exact Mass: 1004.73
• IUPAC Name: sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC(CCCCCCCC)OS(=O)(=O)[O-])OC(=O)CCCCCCCC=CCCCCCCCC.[Na+]
• InChI: InChI=1S/C57H106O10S.Na/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-38-43-48-55(58)64-51-54(66-57(60)50-45-40-33-31-29-27-25-23-21-19-17-14-11-8-5-2)52-65-56(59)49-44-39-35-34-37-42-47-53(67-68(61,62)63)46-41-36-15-12-9-6-3;/h22-25,53-54H,4-21,26-52H2,1-3H3,(H,61,62,63);/q;+1/p-1
• InChIKey: RLFOMVDUCWAVPY-UHFFFAOYSA-M
• XLogP: 13.78
• TPSA: 145.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 53
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.51
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate?

The IUPAC name of sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate (CID 71439620) is sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate.

What is the SMILES notation for sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate?

The canonical SMILES for sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate is CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC(CCCCCCCC)OS(=O)(=O)[O-])OC(=O)CCCCCCCC=CCCCCCCCC.[Na+].

What is the InChIKey of sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate?

The InChIKey is RLFOMVDUCWAVPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C57H106O10S.Na/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-38-43-48-55(58)64-51-54(66-57(60)50-45-40-33-31-29-27-25-23-21-19-17-14-11-8-5-2)52-65-56(59)49-44-39-35-34-37-42-47-53(67-68(61,62)63)46-41-36-15-12-9-6-3;/h22-25,53-54H,4-21,26-52H2,1-3H3,(H,61,62,63);/q;+1/p-1.

What are the key properties of sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate?

sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate has a molecular weight of 1005.51 g/mol, XLogP of 13.78, 53 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate is sourced from PubChem (CID 71439620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).