[(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate

C39H52O16P2 — CID 59521917

About [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate

[(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate (PubChem CID 59521917) has the molecular formula C39H52O16P2 and a molecular weight of 838.78 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate
• PubChem CID: 59521917
• Molecular Formula: C39H52O16P2
• Molecular Weight: 838.78 g/mol
• Exact Mass: 838.27
• IUPAC Name: [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate
• SMILES: CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)OC1C(O)[C@@H](O)C(OP(=O)(O)O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H52O16P2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(41)53-31(29-51-32(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-52-57(49,50)55-39-36(44)34(42)38(35(43)37(39)45)54-56(46,47)48/h31,34-39,42-45H,3,5,7,9,11,13,15-16,18,20,22,24,26,28-30H2,1-2H3,(H,49,50)(H2,46,47,48)/t31-,34-,35+,36?,37-,38?,39?/m1/s1
• InChIKey: CXENHJVBYSXPIY-KTKRWBQUSA-N
• XLogP: 2.40
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.78
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate (CID 59521917) is [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate is CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)OC1C(O)[C@@H](O)C(OP(=O)(O)O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate?

The InChIKey is CXENHJVBYSXPIY-KTKRWBQUSA-N. The full InChI is InChI=1S/C39H52O16P2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(41)53-31(29-51-32(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-52-57(49,50)55-39-36(44)34(42)38(35(43)37(39)45)54-56(46,47)48/h31,34-39,42-45H,3,5,7,9,11,13,15-16,18,20,22,24,26,28-30H2,1-2H3,(H,49,50)(H2,46,47,48)/t31-,34-,35+,36?,37-,38?,39?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate?

[(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate has a molecular weight of 838.78 g/mol, XLogP of 2.40, 24 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2R,3S,5R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-tetradeca-2,4,6,8,10,12-hexaynoyloxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 59521917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).