[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C49H79O14P — CID 156980089

About [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 156980089) has the molecular formula C49H79O14P and a molecular weight of 923.13 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 156980089
• Molecular Formula: C49H79O14P
• Molecular Weight: 923.13 g/mol
• Exact Mass: 922.52
• IUPAC Name: [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C49H79O14P/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-27-31-35-42(50)59-37-39(38-60-64(57,58)63-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)36-32-28-25-22-19-16-15-17-20-23-26-30-34-41-40(62-41)33-29-6-4-2/h6,9-10,12-13,16-17,19-20,25-26,28-30,39-41,44-49,52-56H,3-5,7-8,11,14-15,18,21-24,27,31-38H2,1-2H3,(H,57,58)/b10-9-,13-12-,19-16-,20-17-,28-25-,29-6-,30-26-/t39-,40?,41?,44?,45-,46+,47-,48-,49?/m1/s1
• InChIKey: DIXDQVIIYHKIJY-GAQZCJRDSA-N
• XLogP: 8.26
• TPSA: 222.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	923.13
LogP ≤ 5	8.26
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)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 156980089) is [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is DIXDQVIIYHKIJY-GAQZCJRDSA-N. The full InChI is InChI=1S/C49H79O14P/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-27-31-35-42(50)59-37-39(38-60-64(57,58)63-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)36-32-28-25-22-19-16-15-17-20-23-26-30-34-41-40(62-41)33-29-6-4-2/h6,9-10,12-13,16-17,19-20,25-26,28-30,39-41,44-49,52-56H,3-5,7-8,11,14-15,18,21-24,27,31-38H2,1-2H3,(H,57,58)/b10-9-,13-12-,19-16-,20-17-,28-25-,29-6-,30-26-/t39-,40?,41?,44?,45-,46+,47-,48-,49?/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 923.13 g/mol, XLogP of 8.26, 36 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 156980089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).