[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate

C56H86O15 — CID 134770600

About [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate (PubChem CID 134770600) has the molecular formula C56H86O15 and a molecular weight of 999.29 g/mol. Its IUPAC name is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate.

Molecular Properties

• Compound Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate
• PubChem CID: 134770600
• Molecular Formula: C56H86O15
• Molecular Weight: 999.29 g/mol
• Exact Mass: 998.60
• IUPAC Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O
• InChI: InChI=1S/C56H86O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-47(58)66-41-44(69-48(59)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2)42-67-55-54(65)52(63)50(61)46(71-55)43-68-56-53(64)51(62)49(60)45(40-57)70-56/h5-8,10-14,16-18,20-21,23-24,26,29,31,33,44-46,49-57,60-65H,3-4,9,15,19,22,25,27-28,30,32,34-43H2,1-2H3/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,24-23+,29-26+,33-31+/t44?,45-,46-,49+,50+,51?,52?,53?,54?,55-,56-/m1/s1
• InChIKey: UKIDEMIJABNWCX-KUZDWODMSA-N
• XLogP: 7.32
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	999.29
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate?

The IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate (CID 134770600) is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate.

What is the SMILES notation for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate?

The canonical SMILES for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O.

What is the InChIKey of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate?

The InChIKey is UKIDEMIJABNWCX-KUZDWODMSA-N. The full InChI is InChI=1S/C56H86O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-47(58)66-41-44(69-48(59)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2)42-67-55-54(65)52(63)50(61)46(71-55)43-68-56-53(64)51(62)49(60)45(40-57)70-56/h5-8,10-14,16-18,20-21,23-24,26,29,31,33,44-46,49-57,60-65H,3-4,9,15,19,22,25,27-28,30,32,34-43H2,1-2H3/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,24-23+,29-26+,33-31+/t44?,45-,46-,49+,50+,51?,52?,53?,54?,55-,56-/m1/s1.

What are the key properties of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate?

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate has a molecular weight of 999.29 g/mol, XLogP of 7.32, 37 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate is sourced from PubChem (CID 134770600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).