disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate

C29H53Na2O9PS — CID 160557623

About disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate

disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate (PubChem CID 160557623) has the molecular formula C29H53Na2O9PS and a molecular weight of 654.76 g/mol. Its IUPAC name is disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate.

Molecular Properties

• Compound Name: disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate
• PubChem CID: 160557623
• Molecular Formula: C29H53Na2O9PS
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.29
• IUPAC Name: disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate
• SMILES: C#CC#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].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+]
• InChI: InChI=1S/C27H29O8P.C2H4OS.2Na.11H2/c1-3-5-7-9-11-13-14-16-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-15-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;;;/h1,25H,4,6,8,10,12,15,18,20,22-24H2,2H3,(H2,30,31,32);1H3,(H,3,4);;;11*1H/q;;2*+1;;;;;;;;;;;/p-2/t25-;;;;;;;;;;;;;;/m1............../s1
• InChIKey: QYWVKTJVDHYTML-VBUFHLISSA-L
• XLogP: -1.36
• TPSA: 142.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	-1.36
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)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate?

The IUPAC name of disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate (CID 160557623) is disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate.

What is the SMILES notation for disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate?

The canonical SMILES for disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate is C#CC#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].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+].

What is the InChIKey of disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate?

The InChIKey is QYWVKTJVDHYTML-VBUFHLISSA-L. The full InChI is InChI=1S/C27H29O8P.C2H4OS.2Na.11H2/c1-3-5-7-9-11-13-14-16-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-15-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;;;/h1,25H,4,6,8,10,12,15,18,20,22-24H2,2H3,(H2,30,31,32);1H3,(H,3,4);;;11*1H/q;;2*+1;;;;;;;;;;;/p-2/t25-;;;;;;;;;;;;;;/m1............../s1.

What are the key properties of disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate?

disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate has a molecular weight of 654.76 g/mol, XLogP of -1.36, 15 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)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate is sourced from PubChem (CID 160557623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).