disodium;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen

C30H55Na2O9PS — CID 160939957

About disodium;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen

disodium;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen (PubChem CID 160939957) has the molecular formula C30H55Na2O9PS and a molecular weight of 668.78 g/mol. Its IUPAC name is disodium;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen.

Molecular Properties

• Compound Name: disodium;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen
• PubChem CID: 160939957
• Molecular Formula: C30H55Na2O9PS
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.31
• IUPAC Name: disodium;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen
• SMILES: CC#CC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCC.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/C28H35O8P.C2H4OS.2Na.9H2/c1-3-5-7-9-11-13-15-17-19-21-23-28(30)36-26(25-35-37(31,32)33)24-34-27(29)22-20-18-16-14-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;/h26H,3,5,7,9,11,13,15,17,19,21,23-25H2,1-2H3,(H2,31,32,33);1H3,(H,3,4);;;9*1H/q;;2*+1;;;;;;;;;/p-2/t26-;;;;;;;;;;;;/m0............/s1
• InChIKey: SUJLPYIMNFEOQS-CDMWBENGSA-L
• XLogP: -0.68
• TPSA: 142.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	-0.68
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;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen?

The IUPAC name of disodium;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen (CID 160939957) is disodium;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen.

What is the SMILES notation for disodium;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen?

The canonical SMILES for disodium;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen is CC#CC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCC.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;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen?

The InChIKey is SUJLPYIMNFEOQS-CDMWBENGSA-L. The full InChI is InChI=1S/C28H35O8P.C2H4OS.2Na.9H2/c1-3-5-7-9-11-13-15-17-19-21-23-28(30)36-26(25-35-37(31,32)33)24-34-27(29)22-20-18-16-14-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;/h26H,3,5,7,9,11,13,15,17,19,21,23-25H2,1-2H3,(H2,31,32,33);1H3,(H,3,4);;;9*1H/q;;2*+1;;;;;;;;;/p-2/t26-;;;;;;;;;;;;/m0............/s1.

What are the key properties of disodium;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen?

disodium;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen has a molecular weight of 668.78 g/mol, XLogP of -0.68, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(2S)-3-dodeca-2,4,6,8,10-pentaynoyloxy-2-tridecanoyloxypropyl] phosphate;ethanethioic S-acid;molecular hydrogen is sourced from PubChem (CID 160939957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).