disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate

C31H35Na2O8P — CID 59522243

IUPACdisodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate
SMILESC#CC#CC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C31H37O8P.2Na/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-17-14-12-10-8-6-4-2;;/h2,29H,3,5,7,9,11,13,15-16,18,20,22,24,26-28H2,1H3,(H2,34,35,36);;/q;2*+1/p-2/t29-;;/m0../s1
InChIKeyVVFPJBCKLDJSNJ-UJXPALLWSA-L
MW612.57 g/mol
LogP-2.96
Rot. Bonds19

About disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate

disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate (PubChem CID 59522243) has the molecular formula C31H35Na2O8P and a molecular weight of 612.57 g/mol. Its IUPAC name is disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate
PubChem CID59522243
Molecular FormulaC31H35Na2O8P
Molecular Weight612.57 g/mol
Exact Mass612.19
IUPAC Namedisodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate
SMILESC#CC#CC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C31H37O8P.2Na/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-17-14-12-10-8-6-4-2;;/h2,29H,3,5,7,9,11,13,15-16,18,20,22,24,26-28H2,1H3,(H2,34,35,36);;/q;2*+1/p-2/t29-;;/m0../s1
InChIKeyVVFPJBCKLDJSNJ-UJXPALLWSA-L
XLogP-2.96
TPSA125.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.57
LogP ≤ 5-2.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate with MolForge

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Related Compounds

disodium;[(2R)-2-nonanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
CID 59522393
disodium;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate
CID 59520868
disodium;azane;molecular hydrogen;[(2S)-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxy-2-tridecanoyloxypropyl] phosphate
CID 159179427
disodium;azane;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-octanoyloxypropyl] phosphate
CID 159452629
disodium;[(2S)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen;sulfane
CID 157113768
disodium;azane;[(2R)-2-dodecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen
CID 162084194
disodium;molecular hydrogen;[(2S)-3-nona-2,4,6,8-tetraynoyloxy-2-tridecanoyloxypropyl] phosphate;sulfane
CID 160729714
disodium;acetamide;molecular hydrogen;[(2R)-3-nona-2,4,6,8-tetraynoyloxy-2-pentadecanoyloxypropyl] phosphate
CID 161007963
disodium;acetamide;[(2R)-2-hexadecanoyloxy-3-pentadeca-2,4,6,8,10,12,14-heptaynoyloxypropyl] phosphate;molecular hydrogen
CID 159815830
disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-2-pentadecanoyloxy-3-undeca-2,4,6,8,10-pentaynoyloxypropyl] phosphate
CID 159829462
disodium;ethanethioic S-acid;molecular hydrogen;[(2R)-3-trideca-2,4,6,8,10,12-hexaynoyloxy-2-undecanoyloxypropyl] phosphate
CID 160557623
disodium;[(2R)-3-octa-2,4,6-triynoyloxy-2-tetradecanoyloxypropyl] phosphate
CID 59521560

Frequently Asked Questions

What is the IUPAC name of disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate (CID 59522243) is disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate is C#CC#CC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate?
The InChIKey is VVFPJBCKLDJSNJ-UJXPALLWSA-L. The full InChI is InChI=1S/C31H37O8P.2Na/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-17-14-12-10-8-6-4-2;;/h2,29H,3,5,7,9,11,13,15-16,18,20,22,24,26-28H2,1H3,(H2,34,35,36);;/q;2*+1/p-2/t29-;;/m0../s1.
What are the key properties of disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate?
disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate has a molecular weight of 612.57 g/mol, XLogP of -2.96, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S)-2-pentadecanoyloxy-3-trideca-2,4,6,8,10,12-hexaynoyloxypropyl] phosphate is sourced from PubChem (CID 59522243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).