[(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

C49H81O14P — CID 156981516

About [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

[(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 156981516) has the molecular formula C49H81O14P and a molecular weight of 925.15 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 156981516
• Molecular Formula: C49H81O14P
• Molecular Weight: 925.15 g/mol
• Exact Mass: 924.54
• IUPAC Name: [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CC1OC1CCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C49H81O14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-32-36-43(51)61-39(38-60-64(57,58)63-49-47(55)45(53)44(52)46(54)48(49)56)37-59-42(50)35-31-27-24-22-21-23-26-30-34-41-40(62-41)33-29-6-4-2/h9-10,12-13,15-16,18-19,25-26,28,30,39-41,44-49,52-56H,3-8,11,14,17,20-24,27,29,31-38H2,1-2H3,(H,57,58)/b10-9-,13-12-,16-15-,19-18-,28-25-,30-26-/t39-,40?,41?,44?,45-,46+,47-,48-,49?/m1/s1
• InChIKey: FACHWODJAUVJGH-ZVCUBJEVSA-N
• XLogP: 8.49
• TPSA: 222.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 37
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	925.15
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (CID 156981516) is [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CC1OC1CCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The InChIKey is FACHWODJAUVJGH-ZVCUBJEVSA-N. The full InChI is InChI=1S/C49H81O14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-32-36-43(51)61-39(38-60-64(57,58)63-49-47(55)45(53)44(52)46(54)48(49)56)37-59-42(50)35-31-27-24-22-21-23-26-30-34-41-40(62-41)33-29-6-4-2/h9-10,12-13,15-16,18-19,25-26,28,30,39-41,44-49,52-56H,3-8,11,14,17,20-24,27,29,31-38H2,1-2H3,(H,57,58)/b10-9-,13-12-,16-15-,19-18-,28-25-,30-26-/t39-,40?,41?,44?,45-,46+,47-,48-,49?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

[(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 925.15 g/mol, XLogP of 8.49, 37 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 156981516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).