[1-nonanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

C45H80O15 — CID 138128412

About [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

[1-nonanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 138128412) has the molecular formula C45H80O15 and a molecular weight of 861.12 g/mol. Its IUPAC name is [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 138128412
• Molecular Formula: C45H80O15
• Molecular Weight: 861.12 g/mol
• Exact Mass: 860.55
• IUPAC Name: [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C45H80O15/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-37(48)58-33(30-55-36(47)27-25-23-10-8-6-4-2)31-56-44-43(54)41(52)39(50)35(60-44)32-57-45-42(53)40(51)38(49)34(29-46)59-45/h12-13,15-16,33-35,38-46,49-54H,3-11,14,17-32H2,1-2H3/b13-12-,16-15-
• InChIKey: BNKFVWJXOHUPQO-QGLGPCELSA-N
• XLogP: 4.82
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.12
LogP ≤ 5	4.82
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-nonanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (CID 138128412) is [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is BNKFVWJXOHUPQO-QGLGPCELSA-N. The full InChI is InChI=1S/C45H80O15/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-37(48)58-33(30-55-36(47)27-25-23-10-8-6-4-2)31-56-44-43(54)41(52)39(50)35(60-44)32-57-45-42(53)40(51)38(49)34(29-46)59-45/h12-13,15-16,33-35,38-46,49-54H,3-11,14,17-32H2,1-2H3/b13-12-,16-15-.

What are the key properties of [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

[1-nonanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 861.12 g/mol, XLogP of 4.82, 34 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-nonanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 138128412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).