[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-henicos-11-enoate

C48H82O10 — CID 138156118

About [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-henicos-11-enoate

[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-henicos-11-enoate (PubChem CID 138156118) has the molecular formula C48H82O10 and a molecular weight of 819.17 g/mol. Its IUPAC name is [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-henicos-11-enoate.

Molecular Properties

• Compound Name: [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-henicos-11-enoate
• PubChem CID: 138156118
• Molecular Formula: C48H82O10
• Molecular Weight: 819.17 g/mol
• Exact Mass: 818.59
• IUPAC Name: [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-henicos-11-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C48H82O10/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-43(50)55-39-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)57-44(51)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-20,22,27,29,41-42,45-49,52-54H,3-5,7,9-11,13,15-17,21,23-26,28,30-40H2,1-2H3/b8-6-,14-12-,20-19-,22-18-,29-27-
• InChIKey: FVAGJVAKESATGE-QHUBPZKYSA-N
• XLogP: 9.83
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.17
LogP ≤ 5	9.83
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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-henicos-11-enoate?

The IUPAC name of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-henicos-11-enoate (CID 138156118) is [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-henicos-11-enoate.

What is the SMILES notation for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-henicos-11-enoate?

The canonical SMILES for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-henicos-11-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-henicos-11-enoate?

The InChIKey is FVAGJVAKESATGE-QHUBPZKYSA-N. The full InChI is InChI=1S/C48H82O10/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-43(50)55-39-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)57-44(51)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-20,22,27,29,41-42,45-49,52-54H,3-5,7,9-11,13,15-17,21,23-26,28,30-40H2,1-2H3/b8-6-,14-12-,20-19-,22-18-,29-27-.

What are the key properties of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-henicos-11-enoate?

[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-henicos-11-enoate has a molecular weight of 819.17 g/mol, XLogP of 9.83, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-henicos-11-enoate is sourced from PubChem (CID 138156118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).