[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13E,16E)-docosa-13,16-dienoate

C47H87O13P — CID 134775291

About [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13E,16E)-docosa-13,16-dienoate

[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13E,16E)-docosa-13,16-dienoate (PubChem CID 134775291) has the molecular formula C47H87O13P and a molecular weight of 891.17 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13E,16E)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
• PubChem CID: 134775291
• Molecular Formula: C47H87O13P
• Molecular Weight: 891.17 g/mol
• Exact Mass: 890.59
• IUPAC Name: [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,39,42-47,50-54H,3-10,12,14-16,19-38H2,1-2H3,(H,55,56)/b13-11+,18-17+/t39-,42?,43-,44?,45?,46?,47?/m0/s1
• InChIKey: WCMFLJINGZIEAR-ARZSIQHASA-N
• XLogP: 9.62
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	891.17
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The IUPAC name of [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13E,16E)-docosa-13,16-dienoate (CID 134775291) is [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13E,16E)-docosa-13,16-dienoate.

What is the SMILES notation for [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The canonical SMILES for [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13E,16E)-docosa-13,16-dienoate is CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The InChIKey is WCMFLJINGZIEAR-ARZSIQHASA-N. The full InChI is InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,39,42-47,50-54H,3-10,12,14-16,19-38H2,1-2H3,(H,55,56)/b13-11+,18-17+/t39-,42?,43-,44?,45?,46?,47?/m0/s1.

What are the key properties of [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13E,16E)-docosa-13,16-dienoate has a molecular weight of 891.17 g/mol, XLogP of 9.62, 40 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hexadecanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (13E,16E)-docosa-13,16-dienoate is sourced from PubChem (CID 134775291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).