[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

C47H81O14P — CID 156979923

About [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate (PubChem CID 156979923) has the molecular formula C47H81O14P and a molecular weight of 901.12 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
• PubChem CID: 156979923
• Molecular Formula: C47H81O14P
• Molecular Weight: 901.12 g/mol
• Exact Mass: 900.54
• IUPAC Name: [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C47H81O14P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-26-31-35-41(50)60-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)36-58-40(49)34-30-27-23-25-29-33-38(48)32-28-24-21-19-12-10-8-6-4-2/h12,15-16,19,23-25,28-29,33,38-39,42-48,51-55H,3-11,13-14,17-18,20-22,26-27,30-32,34-37H2,1-2H3,(H,56,57)/b16-15-,19-12-,25-23+,28-24-,33-29-/t38?,39-,42?,43-,44+,45-,46-,47?/m1/s1
• InChIKey: AMYYQIZDXOMSRJ-MZLVHZCUSA-N
• XLogP: 7.92
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 37
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	901.12
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	7
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate (CID 156979923) is [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate is CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The InChIKey is AMYYQIZDXOMSRJ-MZLVHZCUSA-N. The full InChI is InChI=1S/C47H81O14P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-26-31-35-41(50)60-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)36-58-40(49)34-30-27-23-25-29-33-38(48)32-28-24-21-19-12-10-8-6-4-2/h12,15-16,19,23-25,28-29,33,38-39,42-48,51-55H,3-11,13-14,17-18,20-22,26-27,30-32,34-37H2,1-2H3,(H,56,57)/b16-15-,19-12-,25-23+,28-24-,33-29-/t38?,39-,42?,43-,44+,45-,46-,47?/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate has a molecular weight of 901.12 g/mol, XLogP of 7.92, 37 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate is sourced from PubChem (CID 156979923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).