[(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

C45H83O12P — CID 52928528

About [(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

[(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 52928528) has the molecular formula C45H83O12P and a molecular weight of 847.12 g/mol. Its IUPAC name is [(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 52928528
• Molecular Formula: C45H83O12P
• Molecular Weight: 847.12 g/mol
• Exact Mass: 846.56
• IUPAC Name: [(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C45H83O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46)56-38(36-54-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h11,13,17,19,33,35,38,40-45,47-51H,3-10,12,14-16,18,20-32,34,36-37H2,1-2H3,(H,52,53)/b13-11-,19-17-,35-33-/t38-,40?,41-,42?,43?,44?,45?/m1/s1
• InChIKey: VBZMZOJOQGGTDZ-GTFDERBMSA-N
• XLogP: 9.43
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	847.12
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate (CID 52928528) is [(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is VBZMZOJOQGGTDZ-GTFDERBMSA-N. The full InChI is InChI=1S/C45H83O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46)56-38(36-54-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h11,13,17,19,33,35,38,40-45,47-51H,3-10,12,14-16,18,20-32,34,36-37H2,1-2H3,(H,52,53)/b13-11-,19-17-,35-33-/t38-,40?,41-,42?,43?,44?,45?/m1/s1.

What are the key properties of [(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

[(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 847.12 g/mol, XLogP of 9.43, 38 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-hexadec-1-enoxy]-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 52928528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).