[1-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tridecanoate

C48H86O14 — CID 164503071

About [1-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tridecanoate

[1-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tridecanoate (PubChem CID 164503071) has the molecular formula C48H86O14 and a molecular weight of 887.20 g/mol. Its IUPAC name is [1-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tridecanoate.

Molecular Properties

• Compound Name: [1-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tridecanoate
• PubChem CID: 164503071
• Molecular Formula: C48H86O14
• Molecular Weight: 887.20 g/mol
• Exact Mass: 886.60
• IUPAC Name: [1-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tridecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C48H86O14/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-57-34-37(60-40(50)31-29-27-25-23-14-12-10-8-6-4-2)35-58-47-46(56)44(54)42(52)39(62-47)36-59-48-45(55)43(53)41(51)38(33-49)61-48/h5,7,11,13,16-17,37-39,41-49,51-56H,3-4,6,8-10,12,14-15,18-36H2,1-2H3/b7-5-,13-11-,17-16-
• InChIKey: ZLJASUSTVGXMLY-YYPVPKODSA-N
• XLogP: 6.24
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	887.20
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tridecanoate?

The IUPAC name of [1-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tridecanoate (CID 164503071) is [1-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tridecanoate.

What is the SMILES notation for [1-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tridecanoate?

The canonical SMILES for [1-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tridecanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [1-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tridecanoate?

The InChIKey is ZLJASUSTVGXMLY-YYPVPKODSA-N. The full InChI is InChI=1S/C48H86O14/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-57-34-37(60-40(50)31-29-27-25-23-14-12-10-8-6-4-2)35-58-47-46(56)44(54)42(52)39(62-47)36-59-48-45(55)43(53)41(51)38(33-49)61-48/h5,7,11,13,16-17,37-39,41-49,51-56H,3-4,6,8-10,12,14-15,18-36H2,1-2H3/b7-5-,13-11-,17-16-.

What are the key properties of [1-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tridecanoate?

[1-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tridecanoate has a molecular weight of 887.20 g/mol, XLogP of 6.24, 37 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tridecanoate is sourced from PubChem (CID 164503071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).