[1-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] acetate

C37H64O9 — CID 164500477

About [1-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] acetate

[1-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] acetate (PubChem CID 164500477) has the molecular formula C37H64O9 and a molecular weight of 652.91 g/mol. Its IUPAC name is [1-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] acetate
• PubChem CID: 164500477
• Molecular Formula: C37H64O9
• Molecular Weight: 652.91 g/mol
• Exact Mass: 652.46
• IUPAC Name: [1-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] acetate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(C)=O
• InChI: InChI=1S/C37H64O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-43-29-32(45-31(2)39)30-44-37-36(42)35(41)34(40)33(28-38)46-37/h4-5,7-8,10-11,13-14,32-38,40-42H,3,6,9,12,15-30H2,1-2H3/b5-4-,8-7-,11-10-,14-13-
• InChIKey: ZGIISCBNLWXAGF-GJDCDIHCSA-N
• XLogP: 6.24
• TPSA: 134.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.91
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 [1-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] acetate?

The IUPAC name of [1-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] acetate (CID 164500477) is [1-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] acetate.

What is the SMILES notation for [1-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] acetate?

The canonical SMILES for [1-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] acetate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(C)=O.

What is the InChIKey of [1-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] acetate?

The InChIKey is ZGIISCBNLWXAGF-GJDCDIHCSA-N. The full InChI is InChI=1S/C37H64O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-43-29-32(45-31(2)39)30-44-37-36(42)35(41)34(40)33(28-38)46-37/h4-5,7-8,10-11,13-14,32-38,40-42H,3,6,9,12,15-30H2,1-2H3/b5-4-,8-7-,11-10-,14-13-.

What are the key properties of [1-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] acetate?

[1-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] acetate has a molecular weight of 652.91 g/mol, XLogP of 6.24, 28 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] acetate is sourced from PubChem (CID 164500477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).