[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate

C42H51O19P3 — CID 89019802

About [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate (PubChem CID 89019802) has the molecular formula C42H51O19P3 and a molecular weight of 952.77 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate
• PubChem CID: 89019802
• Molecular Formula: C42H51O19P3
• Molecular Weight: 952.77 g/mol
• Exact Mass: 952.22
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)OC1C(O)[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H51O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(43)56-32-34(58-36(44)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)33-57-64(54,55)61-40-37(45)38(46)41(59-62(48,49)50)42(39(40)47)60-63(51,52)53/h1,34,37-42,45-47H,4,6,8,10,12,14,16,18,21,23,25,27,29,31-33H2,2H3,(H,54,55)(H2,48,49,50)(H2,51,52,53)/t34-,37?,38+,39-,40?,41+,42?/m1/s1
• InChIKey: IUQIZCYCHMKHGS-WFLXFWAISA-N
• XLogP: 2.13
• TPSA: 302.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.77
LogP ≤ 5	2.13
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)-2-hexadecanoyloxy-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate (CID 89019802) is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate is C#CC#CC#CC#CC#CC#CC#CC#CC(=O)OC[C@H](COP(=O)(O)OC1C(O)[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate?

The InChIKey is IUQIZCYCHMKHGS-WFLXFWAISA-N. The full InChI is InChI=1S/C42H51O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(43)56-32-34(58-36(44)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)33-57-64(54,55)61-40-37(45)38(46)41(59-62(48,49)50)42(39(40)47)60-63(51,52)53/h1,34,37-42,45-47H,4,6,8,10,12,14,16,18,21,23,25,27,29,31-33H2,2H3,(H,54,55)(H2,48,49,50)(H2,51,52,53)/t34-,37?,38+,39-,40?,41+,42?/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate?

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate has a molecular weight of 952.77 g/mol, XLogP of 2.13, 26 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(3S,4S,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] heptadeca-2,4,6,8,10,12,14,16-octaynoate is sourced from PubChem (CID 89019802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).