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

C50H78O10 — CID 134743442

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

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate (PubChem CID 134743442) has the molecular formula C50H78O10 and a molecular weight of 839.16 g/mol. Its IUPAC name is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate.

Molecular Properties

• Compound Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate
• PubChem CID: 134743442
• Molecular Formula: C50H78O10
• Molecular Weight: 839.16 g/mol
• Exact Mass: 838.56
• IUPAC Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)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/CCCCCC(=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](O)C(O)C1O
• InChI: InChI=1S/C50H78O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-45(52)57-41-43(42-58-50-49(56)48(55)47(54)44(40-51)60-50)59-46(53)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20-21,23-24,26,29,43-44,47-51,54-56H,3-4,9,15,19,22,25,27-28,30-42H2,1-2H3/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,24-23+,29-26+/t43?,44-,47+,48?,49?,50-/m0/s1
• InChIKey: KEJBECAVHGOENL-YVYDFGQESA-N
• XLogP: 9.72
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.16
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate (CID 134743442) is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate.

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

The canonical SMILES for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)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/CCCCCC(=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](O)C(O)C1O.

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

The InChIKey is KEJBECAVHGOENL-YVYDFGQESA-N. The full InChI is InChI=1S/C50H78O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-45(52)57-41-43(42-58-50-49(56)48(55)47(54)44(40-51)60-50)59-46(53)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h5-8,10-14,16-18,20-21,23-24,26,29,43-44,47-51,54-56H,3-4,9,15,19,22,25,27-28,30-42H2,1-2H3/b7-5+,8-6+,12-10+,13-11+,16-14+,18-17+,21-20+,24-23+,29-26+/t43?,44-,47+,48?,49?,50-/m0/s1.

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

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate has a molecular weight of 839.16 g/mol, XLogP of 9.72, 35 rotatable bonds, 4 hydrogen bond donors, and 10 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-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (10E,13E,16E,19E,22E)-pentacosa-10,13,16,19,22-pentaenoate is sourced from PubChem (CID 134743442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).