[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate

C46H83O13P — CID 134769696

About [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate (PubChem CID 134769696) has the molecular formula C46H83O13P and a molecular weight of 875.13 g/mol. Its IUPAC name is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate
• PubChem CID: 134769696
• Molecular Formula: C46H83O13P
• Molecular Weight: 875.13 g/mol
• Exact Mass: 874.56
• IUPAC Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]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)CCCCCCC/C=C/CCCCC
• InChI: InChI=1S/C46H83O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(47)56-36-38(58-40(48)35-33-31-29-27-24-16-14-12-10-8-6-4-2)37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53/h11-14,17-18,38,41-46,49-53H,3-10,15-16,19-37H2,1-2H3,(H,54,55)/b13-11+,14-12+,18-17+/t38-,41?,42-,43?,44?,45?,46?/m0/s1
• InChIKey: UCPYYHADHZTFOT-MAROSLDCSA-N
• XLogP: 9.00
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	875.13
LogP ≤ 5	9.00
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)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The IUPAC name of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate (CID 134769696) is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate.

What is the SMILES notation for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The canonical SMILES for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]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)CCCCCCC/C=C/CCCCC.

What is the InChIKey of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

The InChIKey is UCPYYHADHZTFOT-MAROSLDCSA-N. The full InChI is InChI=1S/C46H83O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(47)56-36-38(58-40(48)35-33-31-29-27-24-16-14-12-10-8-6-4-2)37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53/h11-14,17-18,38,41-46,49-53H,3-10,15-16,19-37H2,1-2H3,(H,54,55)/b13-11+,14-12+,18-17+/t38-,41?,42-,43?,44?,45?,46?/m0/s1.

What are the key properties of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate?

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate has a molecular weight of 875.13 g/mol, XLogP of 9.00, 38 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] (13E,16E)-docosa-13,16-dienoate is sourced from PubChem (CID 134769696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).