[(2R)-1-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyphosphoryl]oxypropan-2-yl] (6Z,18Z)-hexacosa-6,18-dienoate

C50H93O12P — CID 140528196

About [(2R)-1-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyphosphoryl]oxypropan-2-yl] (6Z,18Z)-hexacosa-6,18-dienoate

[(2R)-1-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyphosphoryl]oxypropan-2-yl] (6Z,18Z)-hexacosa-6,18-dienoate (PubChem CID 140528196) has the molecular formula C50H93O12P and a molecular weight of 917.26 g/mol. Its IUPAC name is [(2R)-1-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyphosphoryl]oxypropan-2-yl] (6Z,18Z)-hexacosa-6,18-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyphosphoryl]oxypropan-2-yl] (6Z,18Z)-hexacosa-6,18-dienoate
• PubChem CID: 140528196
• Molecular Formula: C50H93O12P
• Molecular Weight: 917.26 g/mol
• Exact Mass: 916.64
• IUPAC Name: [(2R)-1-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyphosphoryl]oxypropan-2-yl] (6Z,18Z)-hexacosa-6,18-dienoate
• SMILES: CCCCCCC/C=C\CCCCCCCCCC/C=C\CCCCC(=O)O[C@H](COC(=O)CCCC/C=C\CCCCCCCCC)COP(=O)(O)O[C@H](CO)[C@@H](O)[C@H](O)CO
• InChI: InChI=1S/C50H93O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-49(55)61-45(44-60-63(57,58)62-47(42-52)50(56)46(53)41-51)43-59-48(54)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h15,17,29-32,45-47,50-53,56H,3-14,16,18-28,33-44H2,1-2H3,(H,57,58)/b17-15-,31-29-,32-30-/t45-,46-,47-,50+/m1/s1
• InChIKey: VGDMALLSIHIVGD-HRABRBNDSA-N
• XLogP: 11.84
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 47
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.26
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyphosphoryl]oxypropan-2-yl] (6Z,18Z)-hexacosa-6,18-dienoate?

The IUPAC name of [(2R)-1-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyphosphoryl]oxypropan-2-yl] (6Z,18Z)-hexacosa-6,18-dienoate (CID 140528196) is [(2R)-1-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyphosphoryl]oxypropan-2-yl] (6Z,18Z)-hexacosa-6,18-dienoate.

What is the SMILES notation for [(2R)-1-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyphosphoryl]oxypropan-2-yl] (6Z,18Z)-hexacosa-6,18-dienoate?

The canonical SMILES for [(2R)-1-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyphosphoryl]oxypropan-2-yl] (6Z,18Z)-hexacosa-6,18-dienoate is CCCCCCC/C=C\CCCCCCCCCC/C=C\CCCCC(=O)O[C@H](COC(=O)CCCC/C=C\CCCCCCCCC)COP(=O)(O)O[C@H](CO)[C@@H](O)[C@H](O)CO.

What is the InChIKey of [(2R)-1-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyphosphoryl]oxypropan-2-yl] (6Z,18Z)-hexacosa-6,18-dienoate?

The InChIKey is VGDMALLSIHIVGD-HRABRBNDSA-N. The full InChI is InChI=1S/C50H93O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-49(55)61-45(44-60-63(57,58)62-47(42-52)50(56)46(53)41-51)43-59-48(54)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h15,17,29-32,45-47,50-53,56H,3-14,16,18-28,33-44H2,1-2H3,(H,57,58)/b17-15-,31-29-,32-30-/t45-,46-,47-,50+/m1/s1.

What are the key properties of [(2R)-1-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyphosphoryl]oxypropan-2-yl] (6Z,18Z)-hexacosa-6,18-dienoate?

[(2R)-1-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyphosphoryl]oxypropan-2-yl] (6Z,18Z)-hexacosa-6,18-dienoate has a molecular weight of 917.26 g/mol, XLogP of 11.84, 47 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-hexadec-6-enoyl]oxy-3-[hydroxy-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyphosphoryl]oxypropan-2-yl] (6Z,18Z)-hexacosa-6,18-dienoate is sourced from PubChem (CID 140528196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).