[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

C46H77O13P — CID 134780975

About [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 134780975) has the molecular formula C46H77O13P and a molecular weight of 869.08 g/mol. Its IUPAC name is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 134780975
• Molecular Formula: C46H77O13P
• Molecular Weight: 869.08 g/mol
• Exact Mass: 868.51
• IUPAC Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C46H77O13P/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/h5,7,11,13,17-18,20-21,23,25,28,30,38,41-46,49-53H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-37H2,1-2H3,(H,54,55)/b7-5+,13-11+,18-17+,21-20+,25-23+,30-28+/t38-,41?,42-,43?,44?,45?,46?/m0/s1
• InChIKey: YETZHQQNMMGMFJ-PUISCYQTSA-N
• XLogP: 8.33
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	869.08
LogP ≤ 5	8.33
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-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (CID 134780975) is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is YETZHQQNMMGMFJ-PUISCYQTSA-N. The full InChI is InChI=1S/C46H77O13P/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/h5,7,11,13,17-18,20-21,23,25,28,30,38,41-46,49-53H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-37H2,1-2H3,(H,54,55)/b7-5+,13-11+,18-17+,21-20+,25-23+,30-28+/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-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 869.08 g/mol, XLogP of 8.33, 35 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-pentadecanoyloxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 134780975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).