disodium;molecular hydrogen;sulfane;[(2S)-3-tetradeca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate

C28H53Na2O8PS — CID 159046178

About disodium;molecular hydrogen;sulfane;[(2S)-3-tetradeca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate

disodium;molecular hydrogen;sulfane;[(2S)-3-tetradeca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate (PubChem CID 159046178) has the molecular formula C28H53Na2O8PS and a molecular weight of 626.75 g/mol. Its IUPAC name is disodium;molecular hydrogen;sulfane;[(2S)-3-tetradeca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate.

Molecular Properties

• Compound Name: disodium;molecular hydrogen;sulfane;[(2S)-3-tetradeca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate
• PubChem CID: 159046178
• Molecular Formula: C28H53Na2O8PS
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.30
• IUPAC Name: disodium;molecular hydrogen;sulfane;[(2S)-3-tetradeca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate
• SMILES: CC#CC#CC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCC.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/C28H31O8P.2Na.H2S.11H2/c1-3-5-7-9-11-13-14-15-17-18-20-22-27(29)34-24-26(25-35-37(31,32)33)36-28(30)23-21-19-16-12-10-8-6-4-2;;;;;;;;;;;;;;/h26H,4,6,8,10,12,16,19,21,23-25H2,1-2H3,(H2,31,32,33);;;1H2;11*1H/q;2*+1;;;;;;;;;;;;/p-2/t26-;;;;;;;;;;;;;;/m0............../s1
• InChIKey: JWRKFRFNEVNEAG-NXGJLDODSA-L
• XLogP: -1.32
• TPSA: 125.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

Frequently Asked Questions

What is the IUPAC name of disodium;molecular hydrogen;sulfane;[(2S)-3-tetradeca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate?

The IUPAC name of disodium;molecular hydrogen;sulfane;[(2S)-3-tetradeca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate (CID 159046178) is disodium;molecular hydrogen;sulfane;[(2S)-3-tetradeca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate.

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

The canonical SMILES for disodium;molecular hydrogen;sulfane;[(2S)-3-tetradeca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate is CC#CC#CC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCC.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;molecular hydrogen;sulfane;[(2S)-3-tetradeca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate?

The InChIKey is JWRKFRFNEVNEAG-NXGJLDODSA-L. The full InChI is InChI=1S/C28H31O8P.2Na.H2S.11H2/c1-3-5-7-9-11-13-14-15-17-18-20-22-27(29)34-24-26(25-35-37(31,32)33)36-28(30)23-21-19-16-12-10-8-6-4-2;;;;;;;;;;;;;;/h26H,4,6,8,10,12,16,19,21,23-25H2,1-2H3,(H2,31,32,33);;;1H2;11*1H/q;2*+1;;;;;;;;;;;;/p-2/t26-;;;;;;;;;;;;;;/m0............../s1.

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

disodium;molecular hydrogen;sulfane;[(2S)-3-tetradeca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate has a molecular weight of 626.75 g/mol, XLogP of -1.32, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;molecular hydrogen;sulfane;[(2S)-3-tetradeca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate is sourced from PubChem (CID 159046178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).