[(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate

C47H87O19P3 — CID 162856147

About [(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate

[(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate (PubChem CID 162856147) has the molecular formula C47H87O19P3 and a molecular weight of 1049.12 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate
• PubChem CID: 162856147
• Molecular Formula: C47H87O19P3
• Molecular Weight: 1049.12 g/mol
• Exact Mass: 1048.51
• IUPAC Name: [(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate
• SMILES: CCCCCC=CCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCCCCCCCC)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/C47H87O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)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/h12,14,17-19,21,39,42-47,50-52H,3-11,13,15-16,20,22-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/t39-,42?,43?,44?,45+,46?,47+/m1/s1
• InChIKey: YRRDPCZVOYKJMF-WPFJDRAISA-N
• XLogP: 9.63
• TPSA: 302.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 43
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1049.12
LogP ≤ 5	9.63
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)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate?

The IUPAC name of [(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate (CID 162856147) is [(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate is CCCCCC=CCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCCCCCCCC)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)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate?

The InChIKey is YRRDPCZVOYKJMF-WPFJDRAISA-N. The full InChI is InChI=1S/C47H87O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)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/h12,14,17-19,21,39,42-47,50-52H,3-11,13,15-16,20,22-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/t39-,42?,43?,44?,45+,46?,47+/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate?

[(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate has a molecular weight of 1049.12 g/mol, XLogP of 9.63, 43 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate is sourced from PubChem (CID 162856147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).