[(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate

C37H53O19P3 — CID 89019766

About [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate

[(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate (PubChem CID 89019766) has the molecular formula C37H53O19P3 and a molecular weight of 894.73 g/mol. Its IUPAC name is [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
• PubChem CID: 89019766
• Molecular Formula: C37H53O19P3
• Molecular Weight: 894.73 g/mol
• Exact Mass: 894.24
• IUPAC Name: [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
• SMILES: CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C37H53O19P3/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(39)53-29(27-51-30(38)25-23-21-19-17-12-10-8-6-4-2)28-52-59(49,50)56-37-33(41)35(54-57(43,44)45)32(40)36(34(37)42)55-58(46,47)48/h29,32-37,40-42H,3,5,7,9,11,13-16,18,20,22,24,26-28H2,1-2H3,(H,49,50)(H2,43,44,45)(H2,46,47,48)/t29-,32?,33-,34?,35-,36+,37?/m1/s1
• InChIKey: AYIKHVAHSHFWSA-YFMVZHIRSA-N
• XLogP: 2.51
• TPSA: 302.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.73
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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 [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The IUPAC name of [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate (CID 89019766) is [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The canonical SMILES for [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate is CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)OC1C(O)[C@@H](OP(=O)(O)O)C(O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

The InChIKey is AYIKHVAHSHFWSA-YFMVZHIRSA-N. The full InChI is InChI=1S/C37H53O19P3/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(39)53-29(27-51-30(38)25-23-21-19-17-12-10-8-6-4-2)28-52-59(49,50)56-37-33(41)35(54-57(43,44)45)32(40)36(34(37)42)55-58(46,47)48/h29,32-37,40-42H,3,5,7,9,11,13-16,18,20,22,24,26-28H2,1-2H3,(H,49,50)(H2,43,44,45)(H2,46,47,48)/t29-,32?,33-,34?,35-,36+,37?/m1/s1.

What are the key properties of [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate?

[(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate has a molecular weight of 894.73 g/mol, XLogP of 2.51, 26 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-dodeca-2,4,6,8,10-pentaynoyloxy-3-[hydroxy-[(3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 89019766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).