[1-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate

C57H108O14 — CID 164503017

About [1-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate

[1-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate (PubChem CID 164503017) has the molecular formula C57H108O14 and a molecular weight of 1017.48 g/mol. Its IUPAC name is [1-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [1-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate
• PubChem CID: 164503017
• Molecular Formula: C57H108O14
• Molecular Weight: 1017.48 g/mol
• Exact Mass: 1016.77
• IUPAC Name: [1-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C57H108O14/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-66-43-46(69-49(59)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2)44-67-56-55(65)53(63)51(61)48(71-56)45-68-57-54(64)52(62)50(60)47(42-58)70-57/h20,26,46-48,50-58,60-65H,3-19,21-25,27-45H2,1-2H3/b26-20-
• InChIKey: ZLGACNPSSHIFGC-QOMWVZHYSA-N
• XLogP: 10.20
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 48
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1017.48
LogP ≤ 5	10.20
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-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate?

The IUPAC name of [1-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate (CID 164503017) is [1-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [1-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate?

The canonical SMILES for [1-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate is CCCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate?

The InChIKey is ZLGACNPSSHIFGC-QOMWVZHYSA-N. The full InChI is InChI=1S/C57H108O14/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-66-43-46(69-49(59)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2)44-67-56-55(65)53(63)51(61)48(71-56)45-68-57-54(64)52(62)50(60)47(42-58)70-57/h20,26,46-48,50-58,60-65H,3-19,21-25,27-45H2,1-2H3/b26-20-.

What are the key properties of [1-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate?

[1-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate has a molecular weight of 1017.48 g/mol, XLogP of 10.20, 48 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 164503017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).