[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] icos-11-enoate

C49H85O13P — CID 162822442

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] icos-11-enoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] icos-11-enoate (PubChem CID 162822442) has the molecular formula C49H85O13P and a molecular weight of 913.18 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] icos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] icos-11-enoate
• PubChem CID: 162822442
• Molecular Formula: C49H85O13P
• Molecular Weight: 913.18 g/mol
• Exact Mass: 912.57
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] icos-11-enoate
• SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCC=CCCCCCCCC
• InChI: InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,29,31,41,44-49,52-56H,3-10,12,14-16,21-22,24,26-28,30,32-40H2,1-2H3,(H,57,58)/t41-,44?,45-,46?,47?,48?,49?/m1/s1
• InChIKey: RTWKIHCPJYUXKC-AMNHAAHPSA-N
• XLogP: 9.73
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 39
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	913.18
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] icos-11-enoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] icos-11-enoate (CID 162822442) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] icos-11-enoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] icos-11-enoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] icos-11-enoate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCC=CCCCCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] icos-11-enoate?

The InChIKey is RTWKIHCPJYUXKC-AMNHAAHPSA-N. The full InChI is InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,29,31,41,44-49,52-56H,3-10,12,14-16,21-22,24,26-28,30,32-40H2,1-2H3,(H,57,58)/t41-,44?,45-,46?,47?,48?,49?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] icos-11-enoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] icos-11-enoate has a molecular weight of 913.18 g/mol, XLogP of 9.73, 39 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] icos-11-enoate is sourced from PubChem (CID 162822442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).