[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14-trienoate

C45H83O19P3 — CID 162809405

About [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14-trienoate

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14-trienoate (PubChem CID 162809405) has the molecular formula C45H83O19P3 and a molecular weight of 1021.06 g/mol. Its IUPAC name is [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14-trienoate
• PubChem CID: 162809405
• Molecular Formula: C45H83O19P3
• Molecular Weight: 1021.06 g/mol
• Exact Mass: 1020.47
• IUPAC Name: [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14-trienoate
• SMILES: CCCCCC=CCC=CCC=CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O
• InChI: InChI=1S/C45H83O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)61-37(35-59-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h11,13,17-18,20,22,37,40-45,48-50H,3-10,12,14-16,19,21,23-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/t37-,40?,41?,42?,43+,44?,45+/m1/s1
• InChIKey: QZIWMNAVFAEPCB-LFTNFPGXSA-N
• XLogP: 8.85
• TPSA: 302.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 41
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1021.06
LogP ≤ 5	8.85
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14-trienoate?

The IUPAC name of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14-trienoate (CID 162809405) is [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14-trienoate is CCCCCC=CCC=CCC=CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O.

What is the InChIKey of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14-trienoate?

The InChIKey is QZIWMNAVFAEPCB-LFTNFPGXSA-N. The full InChI is InChI=1S/C45H83O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)61-37(35-59-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h11,13,17-18,20,22,37,40-45,48-50H,3-10,12,14-16,19,21,23-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/t37-,40?,41?,42?,43+,44?,45+/m1/s1.

What are the key properties of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14-trienoate?

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14-trienoate has a molecular weight of 1021.06 g/mol, XLogP of 8.85, 41 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14-trienoate is sourced from PubChem (CID 162809405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).