[(2S)-1-[hydroxy-[(6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate

C36H51O19P3 — CID 59521299

About [(2S)-1-[hydroxy-[(6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate

[(2S)-1-[hydroxy-[(6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate (PubChem CID 59521299) has the molecular formula C36H51O19P3 and a molecular weight of 880.71 g/mol. Its IUPAC name is [(2S)-1-[hydroxy-[(6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2S)-1-[hydroxy-[(6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate
• PubChem CID: 59521299
• Molecular Formula: C36H51O19P3
• Molecular Weight: 880.71 g/mol
• Exact Mass: 880.22
• IUPAC Name: [(2S)-1-[hydroxy-[(6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate
• SMILES: C#CC#CC#CC#CC#CC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C36H51O19P3/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-30(38)52-28(26-50-29(37)24-22-20-18-12-10-8-6-4-2)27-51-58(48,49)55-36-32(40)34(53-56(42,43)44)31(39)35(33(36)41)54-57(45,46)47/h2,28,31-36,39-41H,3,5,7,9,11,13-17,19,21,23,25-27H2,1H3,(H,48,49)(H2,42,43,44)(H2,45,46,47)/t28-,31?,32-,33?,34?,35?,36?/m0/s1
• InChIKey: MZVYMWIBFODXTI-WRIXGYRJSA-N
• XLogP: 2.12
• TPSA: 302.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.71
LogP ≤ 5	2.12
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 [(2S)-1-[hydroxy-[(6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate?

The IUPAC name of [(2S)-1-[hydroxy-[(6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate (CID 59521299) is [(2S)-1-[hydroxy-[(6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate.

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

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

What is the InChIKey of [(2S)-1-[hydroxy-[(6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate?

The InChIKey is MZVYMWIBFODXTI-WRIXGYRJSA-N. The full InChI is InChI=1S/C36H51O19P3/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-30(38)52-28(26-50-29(37)24-22-20-18-12-10-8-6-4-2)27-51-58(48,49)55-36-32(40)34(53-56(42,43)44)31(39)35(33(36)41)54-57(45,46)47/h2,28,31-36,39-41H,3,5,7,9,11,13-17,19,21,23,25-27H2,1H3,(H,48,49)(H2,42,43,44)(H2,45,46,47)/t28-,31?,32-,33?,34?,35?,36?/m0/s1.

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

[(2S)-1-[hydroxy-[(6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate has a molecular weight of 880.71 g/mol, XLogP of 2.12, 26 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[hydroxy-[(6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-undeca-2,4,6,8,10-pentaynoyloxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 59521299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).