[1-[hydroxy-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate

C47H85O19P3 — CID 74343116

About [1-[hydroxy-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate

[1-[hydroxy-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate (PubChem CID 74343116) has the molecular formula C47H85O19P3 and a molecular weight of 1047.10 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate
• PubChem CID: 74343116
• Molecular Formula: C47H85O19P3
• Molecular Weight: 1047.10 g/mol
• Exact Mass: 1046.49
• IUPAC Name: [1-[hydroxy-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphoryl]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(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O
• InChI: InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)
• InChIKey: CNWINRVXAYPOMW-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 302.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 42
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1047.10
LogP ≤ 5	9.40
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 [1-[hydroxy-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate?

The IUPAC name of [1-[hydroxy-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate (CID 74343116) is [1-[hydroxy-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [1-[hydroxy-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [1-[hydroxy-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphoryl]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(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O.

What is the InChIKey of [1-[hydroxy-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate?

The InChIKey is CNWINRVXAYPOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58).

What are the key properties of [1-[hydroxy-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate?

[1-[hydroxy-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate has a molecular weight of 1047.10 g/mol, XLogP of 9.40, 42 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 74343116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).