disodium;[(2R)-3-deca-2,4,6,8-tetraynoyloxy-2-undecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen

C26H47Na2O9PS — CID 159252406

About disodium;[(2R)-3-deca-2,4,6,8-tetraynoyloxy-2-undecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen

disodium;[(2R)-3-deca-2,4,6,8-tetraynoyloxy-2-undecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen (PubChem CID 159252406) has the molecular formula C26H47Na2O9PS and a molecular weight of 612.67 g/mol. Its IUPAC name is disodium;[(2R)-3-deca-2,4,6,8-tetraynoyloxy-2-undecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen.

Molecular Properties

• Compound Name: disodium;[(2R)-3-deca-2,4,6,8-tetraynoyloxy-2-undecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen
• PubChem CID: 159252406
• Molecular Formula: C26H47Na2O9PS
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.25
• IUPAC Name: disodium;[(2R)-3-deca-2,4,6,8-tetraynoyloxy-2-undecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen
• SMILES: CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCC.CC(=O)S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+]
• InChI: InChI=1S/C24H31O8P.C2H4OS.2Na.7H2/c1-3-5-7-9-11-13-15-17-19-24(26)32-22(21-31-33(27,28)29)20-30-23(25)18-16-14-12-10-8-6-4-2;1-2(3)4;;;;;;;;;/h22H,3,5,7,9,11,13,15,17,19-21H2,1-2H3,(H2,27,28,29);1H3,(H,3,4);;;7*1H/q;;2*+1;;;;;;;/p-2/t22-;;;;;;;;;;/m1........../s1
• InChIKey: KVLSOCIHIFVCBV-BZVKDZAESA-L
• XLogP: -1.96
• TPSA: 142.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R)-3-deca-2,4,6,8-tetraynoyloxy-2-undecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen?

The IUPAC name of disodium;[(2R)-3-deca-2,4,6,8-tetraynoyloxy-2-undecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen (CID 159252406) is disodium;[(2R)-3-deca-2,4,6,8-tetraynoyloxy-2-undecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen.

What is the SMILES notation for disodium;[(2R)-3-deca-2,4,6,8-tetraynoyloxy-2-undecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen?

The canonical SMILES for disodium;[(2R)-3-deca-2,4,6,8-tetraynoyloxy-2-undecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen is CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCC.CC(=O)S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+].

What is the InChIKey of disodium;[(2R)-3-deca-2,4,6,8-tetraynoyloxy-2-undecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen?

The InChIKey is KVLSOCIHIFVCBV-BZVKDZAESA-L. The full InChI is InChI=1S/C24H31O8P.C2H4OS.2Na.7H2/c1-3-5-7-9-11-13-15-17-19-24(26)32-22(21-31-33(27,28)29)20-30-23(25)18-16-14-12-10-8-6-4-2;1-2(3)4;;;;;;;;;/h22H,3,5,7,9,11,13,15,17,19-21H2,1-2H3,(H2,27,28,29);1H3,(H,3,4);;;7*1H/q;;2*+1;;;;;;;/p-2/t22-;;;;;;;;;;/m1........../s1.

What are the key properties of disodium;[(2R)-3-deca-2,4,6,8-tetraynoyloxy-2-undecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen?

disodium;[(2R)-3-deca-2,4,6,8-tetraynoyloxy-2-undecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen has a molecular weight of 612.67 g/mol, XLogP of -1.96, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(2R)-3-deca-2,4,6,8-tetraynoyloxy-2-undecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen is sourced from PubChem (CID 159252406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).