[1-pentadecoxy-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

C47H86O14 — CID 164510099

About [1-pentadecoxy-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-pentadecoxy-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 164510099) has the molecular formula C47H86O14 and a molecular weight of 875.19 g/mol. Its IUPAC name is [1-pentadecoxy-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-pentadecoxy-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: 164510099
• Molecular Formula: C47H86O14
• Molecular Weight: 875.19 g/mol
• Exact Mass: 874.60
• IUPAC Name: [1-pentadecoxy-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(COCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C47H86O14/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-39(49)59-36(33-56-31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-57-46-45(55)43(53)41(51)38(61-46)35-58-47-44(54)42(52)40(50)37(32-48)60-47/h9,11,15,17,36-38,40-48,50-55H,3-8,10,12-14,16,18-35H2,1-2H3/b11-9-,17-15-
• InChIKey: ZZBCYBHZKIWPGG-XINOORGGSA-N
• XLogP: 6.07
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	875.19
LogP ≤ 5	6.07
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-pentadecoxy-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-pentadecoxy-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 164510099) is [1-pentadecoxy-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-pentadecoxy-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-pentadecoxy-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(COCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-pentadecoxy-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 ZZBCYBHZKIWPGG-XINOORGGSA-N. The full InChI is InChI=1S/C47H86O14/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-39(49)59-36(33-56-31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-57-46-45(55)43(53)41(51)38(61-46)35-58-47-44(54)42(52)40(50)37(32-48)60-47/h9,11,15,17,36-38,40-48,50-55H,3-8,10,12-14,16,18-35H2,1-2H3/b11-9-,17-15-.

What are the key properties of [1-pentadecoxy-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-pentadecoxy-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 875.19 g/mol, XLogP of 6.07, 37 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-pentadecoxy-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 164510099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).