[(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane

C31H60O5S — CID 158210184

About [(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane

[(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane (PubChem CID 158210184) has the molecular formula C31H60O5S and a molecular weight of 544.88 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane
• PubChem CID: 158210184
• Molecular Formula: C31H60O5S
• Molecular Weight: 544.88 g/mol
• Exact Mass: 544.42
• IUPAC Name: [(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane
• SMILES: CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC.S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C31H36O5.H2S.11H2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2;;;;;;;;;;;;/h29,32H,4,6,8,10,12,14,16,18,20,22,24,26-28H2,1-2H3;1H2;11*1H/t29-;;;;;;;;;;;;/m0............/s1
• InChIKey: GBZCILCDJLAGDX-XPMMLGRPSA-N
• XLogP: 6.99
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.88
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane?

The IUPAC name of [(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane (CID 158210184) is [(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane.

What is the SMILES notation for [(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane?

The canonical SMILES for [(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane is CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC.S.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of [(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane?

The InChIKey is GBZCILCDJLAGDX-XPMMLGRPSA-N. The full InChI is InChI=1S/C31H36O5.H2S.11H2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2;;;;;;;;;;;;/h29,32H,4,6,8,10,12,14,16,18,20,22,24,26-28H2,1-2H3;1H2;11*1H/t29-;;;;;;;;;;;;/m0............/s1.

What are the key properties of [(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane?

[(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane has a molecular weight of 544.88 g/mol, XLogP of 6.99, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] tetradecanoate;molecular hydrogen;sulfane is sourced from PubChem (CID 158210184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).