[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

C44H75O13P — CID 134770821

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (PubChem CID 134770821) has the molecular formula C44H75O13P and a molecular weight of 843.04 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 134770821
• Molecular Formula: C44H75O13P
• Molecular Weight: 843.04 g/mol
• Exact Mass: 842.49
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C44H75O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(46)56-36(34-54-37(45)32-30-28-26-24-22-16-14-12-10-8-6-4-2)35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51/h11-14,17-18,20-21,25,27,36,39-44,47-51H,3-10,15-16,19,22-24,26,28-35H2,1-2H3,(H,52,53)/b13-11+,14-12+,18-17+,21-20+,27-25+/t36-,39?,40-,41?,42?,43?,44?/m1/s1
• InChIKey: UMJXLSUFCPPXKZ-CIFTVYJMSA-N
• XLogP: 7.77
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	843.04
LogP ≤ 5	7.77
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 [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (CID 134770821) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The InChIKey is UMJXLSUFCPPXKZ-CIFTVYJMSA-N. The full InChI is InChI=1S/C44H75O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(46)56-36(34-54-37(45)32-30-28-26-24-22-16-14-12-10-8-6-4-2)35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51/h11-14,17-18,20-21,25,27,36,39-44,47-51H,3-10,15-16,19,22-24,26,28-35H2,1-2H3,(H,52,53)/b13-11+,14-12+,18-17+,21-20+,27-25+/t36-,39?,40-,41?,42?,43?,44?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate has a molecular weight of 843.04 g/mol, XLogP of 7.77, 34 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-pentadec-9-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134770821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).