[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

C51H89O13P — CID 134729421

About [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (PubChem CID 134729421) has the molecular formula C51H89O13P and a molecular weight of 941.23 g/mol. Its IUPAC name is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• PubChem CID: 134729421
• Molecular Formula: C51H89O13P
• Molecular Weight: 941.23 g/mol
• Exact Mass: 940.60
• IUPAC Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCC/C=C/CCCCCCCCCC
• InChI: InChI=1S/C51H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h19-20,22-23,26-28,30-31,33,43,46-51,54-58H,3-18,21,24-25,29,32,34-42H2,1-2H3,(H,59,60)/b20-19+,23-22+,27-26+,30-28+,33-31+/t43-,46?,47-,48?,49?,50?,51?/m0/s1
• InChIKey: FGRXLOBYNLVZLD-KQCHBOSFSA-N
• XLogP: 10.51
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	941.23
LogP ≤ 5	10.51
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)-octadec-7-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (CID 134729421) is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCC/C=C/CCCCCCCCCC.

What is the InChIKey of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The InChIKey is FGRXLOBYNLVZLD-KQCHBOSFSA-N. The full InChI is InChI=1S/C51H89O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h19-20,22-23,26-28,30-31,33,43,46-51,54-58H,3-18,21,24-25,29,32,34-42H2,1-2H3,(H,59,60)/b20-19+,23-22+,27-26+,30-28+,33-31+/t43-,46?,47-,48?,49?,50?,51?/m0/s1.

What are the key properties of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate has a molecular weight of 941.23 g/mol, XLogP of 10.51, 41 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)-octadec-7-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134729421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).