[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate

C46H75O13P — CID 134772958

About [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate (PubChem CID 134772958) has the molecular formula C46H75O13P and a molecular weight of 867.07 g/mol. Its IUPAC name is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate
• PubChem CID: 134772958
• Molecular Formula: C46H75O13P
• Molecular Weight: 867.07 g/mol
• Exact Mass: 866.49
• IUPAC Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C46H75O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-39(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)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h6,8,10,12,14-22,25,38,41-46,49-53H,3-5,7,9,11,13,23-24,26-37H2,1-2H3,(H,54,55)/b8-6+,12-10+,16-14+,17-15+,19-18+,21-20+,25-22+/t38?,41?,42-,43?,44?,45?,46?/m0/s1
• InChIKey: VGKFHQBQMPHROA-FJGQDXFCSA-N
• XLogP: 8.11
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	867.07
LogP ≤ 5	8.11
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

The IUPAC name of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate (CID 134772958) is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate.

What is the SMILES notation for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

The canonical SMILES for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C=C/C=C/CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O.

What is the InChIKey of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

The InChIKey is VGKFHQBQMPHROA-FJGQDXFCSA-N. The full InChI is InChI=1S/C46H75O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-39(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)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h6,8,10,12,14-22,25,38,41-46,49-53H,3-5,7,9,11,13,23-24,26-37H2,1-2H3,(H,54,55)/b8-6+,12-10+,16-14+,17-15+,19-18+,21-20+,25-22+/t38?,41?,42-,43?,44?,45?,46?/m0/s1.

What are the key properties of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate?

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate has a molecular weight of 867.07 g/mol, XLogP of 8.11, 34 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,11E,13E)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 134772958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).