disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate

C28H9Na2O8P — CID 59521531

About disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate

disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate (PubChem CID 59521531) has the molecular formula C28H9Na2O8P and a molecular weight of 550.33 g/mol. Its IUPAC name is disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate.

Molecular Properties

• Compound Name: disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate
• PubChem CID: 59521531
• Molecular Formula: C28H9Na2O8P
• Molecular Weight: 550.33 g/mol
• Exact Mass: 549.98
• IUPAC Name: disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate
• SMILES: C#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)C#CC#CC#CC#CC.[Na+].[Na+]
• InChI: InChI=1S/C28H11O8P.2Na/c1-3-5-7-9-11-12-13-14-15-17-18-20-22-27(29)34-24-26(25-35-37(31,32)33)36-28(30)23-21-19-16-10-8-6-4-2;;/h1,26H,24-25H2,2H3,(H2,31,32,33);;/q;2*+1/p-2/t26-;;/m1../s1
• InChIKey: ROLIHEZHLNSGOD-FBHGDYMESA-L
• XLogP: -8.02
• TPSA: 125.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.33
LogP ≤ 5	-8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate?

The IUPAC name of disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate (CID 59521531) is disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate.

What is the SMILES notation for disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate?

The canonical SMILES for disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate is C#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)C#CC#CC#CC#CC.[Na+].[Na+].

What is the InChIKey of disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate?

The InChIKey is ROLIHEZHLNSGOD-FBHGDYMESA-L. The full InChI is InChI=1S/C28H11O8P.2Na/c1-3-5-7-9-11-12-13-14-15-17-18-20-22-27(29)34-24-26(25-35-37(31,32)33)36-28(30)23-21-19-16-10-8-6-4-2;;/h1,26H,24-25H2,2H3,(H2,31,32,33);;/q;2*+1/p-2/t26-;;/m1../s1.

What are the key properties of disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate?

disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate has a molecular weight of 550.33 g/mol, XLogP of -8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(2R)-2-deca-2,4,6,8-tetraynoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate is sourced from PubChem (CID 59521531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).