[(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

C56H101O13P — CID 134739076

About [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

[(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (PubChem CID 134739076) has the molecular formula C56H101O13P and a molecular weight of 1013.38 g/mol. Its IUPAC name is [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• PubChem CID: 134739076
• Molecular Formula: C56H101O13P
• Molecular Weight: 1013.38 g/mol
• Exact Mass: 1012.70
• IUPAC Name: [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (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)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C56H101O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(58)68-48(47-67-70(64,65)69-56-54(62)52(60)51(59)53(61)55(56)63)46-66-49(57)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,25,27,31,33,37,39,48,51-56,59-63H,3-18,20,22-24,26,28-30,32,34-36,38,40-47H2,1-2H3,(H,64,65)/b21-19+,27-25+,33-31+,39-37+/t48-,51?,52-,53?,54?,55?,56?/m0/s1
• InChIKey: IQTRBPYTYBEOPL-QQBSCGAESA-N
• XLogP: 12.68
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 47
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1013.38
LogP ≤ 5	12.68
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)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (CID 134739076) is [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (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)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O.

What is the InChIKey of [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The InChIKey is IQTRBPYTYBEOPL-QQBSCGAESA-N. The full InChI is InChI=1S/C56H101O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(58)68-48(47-67-70(64,65)69-56-54(62)52(60)51(59)53(61)55(56)63)46-66-49(57)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,25,27,31,33,37,39,48,51-56,59-63H,3-18,20,22-24,26,28-30,32,34-36,38,40-47H2,1-2H3,(H,64,65)/b21-19+,27-25+,33-31+,39-37+/t48-,51?,52-,53?,54?,55?,56?/m0/s1.

What are the key properties of [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

[(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate has a molecular weight of 1013.38 g/mol, XLogP of 12.68, 47 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134739076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).