disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate

C31H57Na2O9PS — CID 159829462

About disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate

disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate (PubChem CID 159829462) has the molecular formula C31H57Na2O9PS and a molecular weight of 682.81 g/mol. Its IUPAC name is disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate.

Molecular Properties

• Compound Name: disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
• PubChem CID: 159829462
• Molecular Formula: C31H57Na2O9PS
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.33
• IUPAC Name: disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
• SMILES: C#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCC.CC(=O)S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+]
• InChI: InChI=1S/C29H37O8P.C2H4OS.2Na.9H2/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-29(31)37-27(26-36-38(32,33)34)25-35-28(30)23-21-19-17-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;/h2,27H,3,5,7,9,11,13-16,18,20,22,24-26H2,1H3,(H2,32,33,34);1H3,(H,3,4);;;9*1H/q;;2*+1;;;;;;;;;/p-2/t27-;;;;;;;;;;;;/m1............/s1
• InChIKey: NNGSZFFKPXMEJW-FFCQUYEKSA-L
• XLogP: -0.29
• TPSA: 142.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.81
LogP ≤ 5	-0.29
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;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate?

The IUPAC name of disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate (CID 159829462) is disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate.

What is the SMILES notation for disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate?

The canonical SMILES for disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate is C#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCC.CC(=O)S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+].

What is the InChIKey of disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate?

The InChIKey is NNGSZFFKPXMEJW-FFCQUYEKSA-L. The full InChI is InChI=1S/C29H37O8P.C2H4OS.2Na.9H2/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-29(31)37-27(26-36-38(32,33)34)25-35-28(30)23-21-19-17-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;/h2,27H,3,5,7,9,11,13-16,18,20,22,24-26H2,1H3,(H2,32,33,34);1H3,(H,3,4);;;9*1H/q;;2*+1;;;;;;;;;/p-2/t27-;;;;;;;;;;;;/m1............/s1.

What are the key properties of disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate?

disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate has a molecular weight of 682.81 g/mol, XLogP of -0.29, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate is sourced from PubChem (CID 159829462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).