disodium;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate

C30H29Na2O8P — CID 59520850

About disodium;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate

disodium;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate (PubChem CID 59520850) has the molecular formula C30H29Na2O8P and a molecular weight of 594.51 g/mol. Its IUPAC name is disodium;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate.

Molecular Properties

• Compound Name: disodium;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate
• PubChem CID: 59520850
• Molecular Formula: C30H29Na2O8P
• Molecular Weight: 594.51 g/mol
• Exact Mass: 594.14
• IUPAC Name: disodium;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate
• SMILES: C#CC#CC#CC#CC#CC#CC#CC(=O)O[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCC.[Na+].[Na+]
• InChI: InChI=1S/C30H31O8P.2Na/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-29(32)38-30(27-36-39(33,34)35)37-28(31)25-23-21-19-17-14-12-10-8-6-4-2;;/h1,30H,4,6,8,10,12,14,17,19,21,23,25,27H2,2H3,(H2,33,34,35);;/q;2*+1/p-2/t30-;;/m0../s1
• InChIKey: GSDAXYCKGFSGAT-ARIINYJRSA-L
• XLogP: -3.78
• TPSA: 125.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.51
LogP ≤ 5	-3.78
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': 'het-C-het_not_in_ring', '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;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate?

The IUPAC name of disodium;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate (CID 59520850) is disodium;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate.

What is the SMILES notation for disodium;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate?

The canonical SMILES for disodium;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate is C#CC#CC#CC#CC#CC#CC#CC(=O)O[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCC.[Na+].[Na+].

What is the InChIKey of disodium;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate?

The InChIKey is GSDAXYCKGFSGAT-ARIINYJRSA-L. The full InChI is InChI=1S/C30H31O8P.2Na/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-29(32)38-30(27-36-39(33,34)35)37-28(31)25-23-21-19-17-14-12-10-8-6-4-2;;/h1,30H,4,6,8,10,12,14,17,19,21,23,25,27H2,2H3,(H2,33,34,35);;/q;2*+1/p-2/t30-;;/m0../s1.

What are the key properties of disodium;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate?

disodium;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate has a molecular weight of 594.51 g/mol, XLogP of -3.78, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(2S)-2-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxyethyl] phosphate is sourced from PubChem (CID 59520850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).