[1-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetratriacont-15-enoate

C43H82O9 — CID 162837123

About [1-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetratriacont-15-enoate

[1-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetratriacont-15-enoate (PubChem CID 162837123) has the molecular formula C43H82O9 and a molecular weight of 743.12 g/mol. Its IUPAC name is [1-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetratriacont-15-enoate.

Molecular Properties

• Compound Name: [1-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetratriacont-15-enoate
• PubChem CID: 162837123
• Molecular Formula: C43H82O9
• Molecular Weight: 743.12 g/mol
• Exact Mass: 742.60
• IUPAC Name: [1-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetratriacont-15-enoate
• SMILES: CCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC(CO)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C43H82O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-39(46)51-37(34-44)36-50-43-42(49)41(48)40(47)38(35-45)52-43/h19-20,37-38,40-45,47-49H,2-18,21-36H2,1H3
• InChIKey: HPWJCHNYCKHJIC-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 145.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.12
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetratriacont-15-enoate?

The IUPAC name of [1-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetratriacont-15-enoate (CID 162837123) is [1-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetratriacont-15-enoate.

What is the SMILES notation for [1-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetratriacont-15-enoate?

The canonical SMILES for [1-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetratriacont-15-enoate is CCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC(CO)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetratriacont-15-enoate?

The InChIKey is HPWJCHNYCKHJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-39(46)51-37(34-44)36-50-43-42(49)41(48)40(47)38(35-45)52-43/h19-20,37-38,40-45,47-49H,2-18,21-36H2,1H3.

What are the key properties of [1-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetratriacont-15-enoate?

[1-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetratriacont-15-enoate has a molecular weight of 743.12 g/mol, XLogP of 8.99, 37 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetratriacont-15-enoate is sourced from PubChem (CID 162837123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).