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

C45H79O13P — CID 134725717

About [(2S)-2-[(E)-hexadec-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)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate (PubChem CID 134725717) has the molecular formula C45H79O13P and a molecular weight of 859.09 g/mol. Its IUPAC name is [(2S)-2-[(E)-hexadec-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)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate
• PubChem CID: 134725717
• Molecular Formula: C45H79O13P
• Molecular Weight: 859.09 g/mol
• Exact Mass: 858.53
• IUPAC Name: [(2S)-2-[(E)-hexadec-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/CCCCCC
• InChI: InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,37,40-45,48-52H,3-10,12,15,19,21,23-36H2,1-2H3,(H,53,54)/b13-11+,16-14+,18-17+,22-20+/t37-,40?,41-,42?,43?,44?,45?/m0/s1
• InChIKey: CYOVRKKXSLJCFK-RLLDZJJJSA-N
• XLogP: 8.39
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	859.09
LogP ≤ 5	8.39
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)-hexadec-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)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (8E,11E,14E)-icosa-8,11,14-trienoate (CID 134725717) is [(2S)-2-[(E)-hexadec-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)-hexadec-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)-hexadec-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/CCCCCC.

What is the InChIKey of [(2S)-2-[(E)-hexadec-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 CYOVRKKXSLJCFK-RLLDZJJJSA-N. The full InChI is InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,37,40-45,48-52H,3-10,12,15,19,21,23-36H2,1-2H3,(H,53,54)/b13-11+,16-14+,18-17+,22-20+/t37-,40?,41-,42?,43?,44?,45?/m0/s1.

What are the key properties of [(2S)-2-[(E)-hexadec-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)-hexadec-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 859.09 g/mol, XLogP of 8.39, 36 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(E)-hexadec-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 134725717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).