[2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadeca-3,6,9,12,15-pentaenoate

C33H52O14 — CID 163108095

About [2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadeca-3,6,9,12,15-pentaenoate

[2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadeca-3,6,9,12,15-pentaenoate (PubChem CID 163108095) has the molecular formula C33H52O14 and a molecular weight of 672.77 g/mol. Its IUPAC name is [2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadeca-3,6,9,12,15-pentaenoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadeca-3,6,9,12,15-pentaenoate
• PubChem CID: 163108095
• Molecular Formula: C33H52O14
• Molecular Weight: 672.77 g/mol
• Exact Mass: 672.34
• IUPAC Name: [2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadeca-3,6,9,12,15-pentaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C33H52O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h3-4,6-7,9-10,12-13,15-16,22-24,26-35,37-42H,2,5,8,11,14,17-21H2,1H3
• InChIKey: DAFIPQDMWOZAJW-UHFFFAOYSA-N
• XLogP: -0.33
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.77
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadeca-3,6,9,12,15-pentaenoate?

The IUPAC name of [2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadeca-3,6,9,12,15-pentaenoate (CID 163108095) is [2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadeca-3,6,9,12,15-pentaenoate.

What is the SMILES notation for [2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadeca-3,6,9,12,15-pentaenoate?

The canonical SMILES for [2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadeca-3,6,9,12,15-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadeca-3,6,9,12,15-pentaenoate?

The InChIKey is DAFIPQDMWOZAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h3-4,6-7,9-10,12-13,15-16,22-24,26-35,37-42H,2,5,8,11,14,17-21H2,1H3.

What are the key properties of [2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadeca-3,6,9,12,15-pentaenoate?

[2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadeca-3,6,9,12,15-pentaenoate has a molecular weight of 672.77 g/mol, XLogP of -0.33, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadeca-3,6,9,12,15-pentaenoate is sourced from PubChem (CID 163108095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).