[1-[(2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate

C47H86O22P4 — CID 53394315

About [1-[(2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate

[1-[(2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate (PubChem CID 53394315) has the molecular formula C47H86O22P4 and a molecular weight of 1127.08 g/mol. Its IUPAC name is [1-[(2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [1-[(2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate
• PubChem CID: 53394315
• Molecular Formula: C47H86O22P4
• Molecular Weight: 1127.08 g/mol
• Exact Mass: 1126.46
• IUPAC Name: [1-[(2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate
• SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O
• InChI: InChI=1S/C47H86O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h11,13,17,19,22,24,28,30,39,42-47,50-51H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)
• InChIKey: BRGYSCORDHSZEK-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 349.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 44
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1127.08
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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 [1-[(2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate?

The IUPAC name of [1-[(2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate (CID 53394315) is [1-[(2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [1-[(2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [1-[(2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O.

What is the InChIKey of [1-[(2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate?

The InChIKey is BRGYSCORDHSZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H86O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h11,13,17,19,22,24,28,30,39,42-47,50-51H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60).

What are the key properties of [1-[(2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate?

[1-[(2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate has a molecular weight of 1127.08 g/mol, XLogP of 9.52, 44 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 53394315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).