[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate

C55H100O15 — CID 138312217

About [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate

[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 138312217) has the molecular formula C55H100O15 and a molecular weight of 1001.39 g/mol. Its IUPAC name is [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

• Compound Name: [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
• PubChem CID: 138312217
• Molecular Formula: C55H100O15
• Molecular Weight: 1001.39 g/mol
• Exact Mass: 1000.71
• IUPAC Name: [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C55H100O15/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-47(58)68-43(40-65-46(57)37-35-33-31-29-27-14-12-10-8-6-4-2)41-66-54-53(64)51(62)49(60)45(70-54)42-67-55-52(63)50(61)48(59)44(39-56)69-55/h15-16,18-19,43-45,48-56,59-64H,3-14,17,20-42H2,1-2H3/b16-15-,19-18-
• InChIKey: ZFIFKGHEWFTMLK-GJLVVWLQSA-N
• XLogP: 8.72
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 44
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1001.39
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The IUPAC name of [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate (CID 138312217) is [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate.

What is the SMILES notation for [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The canonical SMILES for [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The InChIKey is ZFIFKGHEWFTMLK-GJLVVWLQSA-N. The full InChI is InChI=1S/C55H100O15/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-47(58)68-43(40-65-46(57)37-35-33-31-29-27-14-12-10-8-6-4-2)41-66-54-53(64)51(62)49(60)45(70-54)42-67-55-52(63)50(61)48(59)44(39-56)69-55/h15-16,18-19,43-45,48-56,59-64H,3-14,17,20-42H2,1-2H3/b16-15-,19-18-.

What are the key properties of [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate has a molecular weight of 1001.39 g/mol, XLogP of 8.72, 44 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 138312217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).