disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate

C88H166N8Na2O30P4 — CID 158320452

About disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate

disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate (PubChem CID 158320452) has the molecular formula C88H166N8Na2O30P4 and a molecular weight of 1986.20 g/mol. Its IUPAC name is disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate.

Molecular Properties

• Compound Name: disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate
• PubChem CID: 158320452
• Molecular Formula: C88H166N8Na2O30P4
• Molecular Weight: 1986.20 g/mol
• Exact Mass: 1985.05
• IUPAC Name: disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate
• SMILES: C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OCC(CC(CCCCCCCCCC)OC(C)=O)NC(C)=O)OCC(CC(CCCCCCCCCC)OC(C)=O)NC(C)=O.CCCCCCCCCCC(CC(COP(=O)([O-])OCCNC(=O)NCCOP(=O)([O-])OCC(CC(CCCCCCCCCC)OC(C)=O)NC(C)=O)NC(C)=O)OC(C)=O.[Na+].[Na+]
• InChI: InChI=1S/C47H88N4O15P2.C41H80N4O15P2.2Na/c1-9-13-15-17-19-21-23-25-27-45(65-41(7)54)35-43(50-39(5)52)37-63-67(57,59-31-11-3)61-33-29-48-47(56)49-30-34-62-68(58,60-32-12-4)64-38-44(51-40(6)53)36-46(66-42(8)55)28-26-24-22-20-18-16-14-10-2;1-7-9-11-13-15-17-19-21-23-39(59-35(5)48)29-37(44-33(3)46)31-57-61(51,52)55-27-25-42-41(50)43-26-28-56-62(53,54)58-32-38(45-34(4)47)30-40(60-36(6)49)24-22-20-18-16-14-12-10-8-2;;/h11-12,43-46H,3-4,9-10,13-38H2,1-2,5-8H3,(H,50,52)(H,51,53)(H2,48,49,56);37-40H,7-32H2,1-6H3,(H,44,46)(H,45,47)(H,51,52)(H,53,54)(H2,42,43,50);;/q;;2*+1/p-2
• InChIKey: GOTYKWATKPXJFD-UHFFFAOYSA-L
• XLogP: 9.70
• TPSA: 510.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 86
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1986.20
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate?

The IUPAC name of disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate (CID 158320452) is disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate.

What is the SMILES notation for disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate?

The canonical SMILES for disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate is C=CCOP(=O)(OCCNC(=O)NCCOP(=O)(OCC=C)OCC(CC(CCCCCCCCCC)OC(C)=O)NC(C)=O)OCC(CC(CCCCCCCCCC)OC(C)=O)NC(C)=O.CCCCCCCCCCC(CC(COP(=O)([O-])OCCNC(=O)NCCOP(=O)([O-])OCC(CC(CCCCCCCCCC)OC(C)=O)NC(C)=O)NC(C)=O)OC(C)=O.[Na+].[Na+].

What is the InChIKey of disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate?

The InChIKey is GOTYKWATKPXJFD-UHFFFAOYSA-L. The full InChI is InChI=1S/C47H88N4O15P2.C41H80N4O15P2.2Na/c1-9-13-15-17-19-21-23-25-27-45(65-41(7)54)35-43(50-39(5)52)37-63-67(57,59-31-11-3)61-33-29-48-47(56)49-30-34-62-68(58,60-32-12-4)64-38-44(51-40(6)53)36-46(66-42(8)55)28-26-24-22-20-18-16-14-10-2;1-7-9-11-13-15-17-19-21-23-39(59-35(5)48)29-37(44-33(3)46)31-57-61(51,52)55-27-25-42-41(50)43-26-28-56-62(53,54)58-32-38(45-34(4)47)30-40(60-36(6)49)24-22-20-18-16-14-12-10-8-2;;/h11-12,43-46H,3-4,9-10,13-38H2,1-2,5-8H3,(H,50,52)(H,51,53)(H2,48,49,56);37-40H,7-32H2,1-6H3,(H,44,46)(H,45,47)(H,51,52)(H,53,54)(H2,42,43,50);;/q;;2*+1/p-2.

What are the key properties of disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate?

disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate has a molecular weight of 1986.20 g/mol, XLogP of 9.70, 86 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[2-acetamido-1-[2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-prop-2-enoxyphosphoryl]oxyethylcarbamoylamino]ethoxy-prop-2-enoxyphosphoryl]oxytetradecan-4-yl] acetate;2-[2-[(2-acetamido-4-acetyloxytetradecoxy)-oxidophosphoryl]oxyethylcarbamoylamino]ethyl (2-acetamido-4-acetyloxytetradecyl) phosphate is sourced from PubChem (CID 158320452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).