[1-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate

C46H86O10 — CID 138150936

About [1-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate

[1-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate (PubChem CID 138150936) has the molecular formula C46H86O10 and a molecular weight of 799.18 g/mol. Its IUPAC name is [1-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [1-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate
• PubChem CID: 138150936
• Molecular Formula: C46H86O10
• Molecular Weight: 799.18 g/mol
• Exact Mass: 798.62
• IUPAC Name: [1-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C46H86O10/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(49)55-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)37-53-41(48)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h17,19,39-40,43-47,50-52H,3-16,18,20-38H2,1-2H3/b19-17-
• InChIKey: FEUNOYVPXBSXTI-ZPHPHTNESA-N
• XLogP: 9.95
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.18
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate?

The IUPAC name of [1-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate (CID 138150936) is [1-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [1-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate?

The canonical SMILES for [1-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate?

The InChIKey is FEUNOYVPXBSXTI-ZPHPHTNESA-N. The full InChI is InChI=1S/C46H86O10/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(49)55-39(38-54-46-45(52)44(51)43(50)40(36-47)56-46)37-53-41(48)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h17,19,39-40,43-47,50-52H,3-16,18,20-38H2,1-2H3/b19-17-.

What are the key properties of [1-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate?

[1-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate has a molecular weight of 799.18 g/mol, XLogP of 9.95, 39 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 138150936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).