[(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate

C46H81O13P — CID 134729426

About [(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate

[(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate (PubChem CID 134729426) has the molecular formula C46H81O13P and a molecular weight of 873.11 g/mol. Its IUPAC name is [(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate
• PubChem CID: 134729426
• Molecular Formula: C46H81O13P
• Molecular Weight: 873.11 g/mol
• Exact Mass: 872.54
• IUPAC Name: [(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCC/C=C/CCCCCCC
• InChI: InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(47)56-36-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)58-40(48)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h11,13,16-19,21,23,38,41-46,49-53H,3-10,12,14-15,20,22,24-37H2,1-2H3,(H,54,55)/b13-11+,18-16+,19-17+,23-21+/t38-,41?,42-,43?,44?,45?,46?/m0/s1
• InChIKey: FGSKHHDSGGTVCD-KEZOXMGSSA-N
• XLogP: 8.78
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	873.11
LogP ≤ 5	8.78
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-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The IUPAC name of [(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate (CID 134729426) is [(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCC/C=C/CCCCCCC.

What is the InChIKey of [(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The InChIKey is FGSKHHDSGGTVCD-KEZOXMGSSA-N. The full InChI is InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(47)56-36-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)58-40(48)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h11,13,16-19,21,23,38,41-46,49-53H,3-10,12,14-15,20,22,24-37H2,1-2H3,(H,54,55)/b13-11+,18-16+,19-17+,23-21+/t38-,41?,42-,43?,44?,45?,46?/m0/s1.

What are the key properties of [(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate?

[(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate has a molecular weight of 873.11 g/mol, XLogP of 8.78, 37 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(E)-heptadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate is sourced from PubChem (CID 134729426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).