[1-octoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate

C40H72O14 — CID 164507686

About [1-octoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate

[1-octoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 164507686) has the molecular formula C40H72O14 and a molecular weight of 777.00 g/mol. Its IUPAC name is [1-octoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-octoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 164507686
• Molecular Formula: C40H72O14
• Molecular Weight: 777.00 g/mol
• Exact Mass: 776.49
• IUPAC Name: [1-octoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C40H72O14/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-32(42)52-29(26-49-24-22-20-10-8-6-4-2)27-50-39-38(48)36(46)34(44)31(54-39)28-51-40-37(47)35(45)33(43)30(25-41)53-40/h9,11,13-14,29-31,33-41,43-48H,3-8,10,12,15-28H2,1-2H3/b11-9-,14-13-
• InChIKey: ZULNPLULVAUNML-VNBGKYRTSA-N
• XLogP: 3.34
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.00
LogP ≤ 5	3.34
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-octoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [1-octoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 164507686) is [1-octoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate.

What is the SMILES notation for [1-octoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate?

The canonical SMILES for [1-octoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-octoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate?

The InChIKey is ZULNPLULVAUNML-VNBGKYRTSA-N. The full InChI is InChI=1S/C40H72O14/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-32(42)52-29(26-49-24-22-20-10-8-6-4-2)27-50-39-38(48)36(46)34(44)31(54-39)28-51-40-37(47)35(45)33(43)30(25-41)53-40/h9,11,13-14,29-31,33-41,43-48H,3-8,10,12,15-28H2,1-2H3/b11-9-,14-13-.

What are the key properties of [1-octoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate?

[1-octoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 777.00 g/mol, XLogP of 3.34, 30 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-octoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 164507686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).