[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate

C53H88O10 — CID 138117369

About [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate

[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 138117369) has the molecular formula C53H88O10 and a molecular weight of 885.28 g/mol. Its IUPAC name is [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

• Compound Name: [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
• PubChem CID: 138117369
• Molecular Formula: C53H88O10
• Molecular Weight: 885.28 g/mol
• Exact Mass: 884.64
• IUPAC Name: [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C53H88O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(55)60-44-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)62-49(56)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,27,32,34,38,40,46-47,50-54,57-59H,3-5,7,9-11,13,16,19,22-26,28-31,33,35-37,39,41-45H2,1-2H3/b8-6-,14-12-,17-15-,21-20-,27-18-,34-32-,40-38-
• InChIKey: AEUHGVLSGLCWLB-RCNOMUFSSA-N
• XLogP: 11.33
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.28
LogP ≤ 5	11.33
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The IUPAC name of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate (CID 138117369) is [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate.

What is the SMILES notation for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The canonical SMILES for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The InChIKey is AEUHGVLSGLCWLB-RCNOMUFSSA-N. The full InChI is InChI=1S/C53H88O10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(55)60-44-46(45-61-53-52(59)51(58)50(57)47(43-54)63-53)62-49(56)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,27,32,34,38,40,46-47,50-54,57-59H,3-5,7,9-11,13,16,19,22-26,28-31,33,35-37,39,41-45H2,1-2H3/b8-6-,14-12-,17-15-,21-20-,27-18-,34-32-,40-38-.

What are the key properties of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate has a molecular weight of 885.28 g/mol, XLogP of 11.33, 40 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 138117369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).