[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (Z)-henicos-11-enoate

C47H86O15 — CID 138185334

About [1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (Z)-henicos-11-enoate

[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (Z)-henicos-11-enoate (PubChem CID 138185334) has the molecular formula C47H86O15 and a molecular weight of 891.19 g/mol. Its IUPAC name is [1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (Z)-henicos-11-enoate.

Molecular Properties

• Compound Name: [1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (Z)-henicos-11-enoate
• PubChem CID: 138185334
• Molecular Formula: C47H86O15
• Molecular Weight: 891.19 g/mol
• Exact Mass: 890.60
• IUPAC Name: [1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (Z)-henicos-11-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C47H86O15/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-39(50)60-35(32-57-38(49)29-27-25-23-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h16-17,35-37,40-48,51-56H,3-15,18-34H2,1-2H3/b17-16-
• InChIKey: JHXQRBQNWHZSFF-MSUUIHNZSA-N
• XLogP: 5.82
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	891.19
LogP ≤ 5	5.82
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-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (Z)-henicos-11-enoate?

The IUPAC name of [1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (Z)-henicos-11-enoate (CID 138185334) is [1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (Z)-henicos-11-enoate.

What is the SMILES notation for [1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (Z)-henicos-11-enoate?

The canonical SMILES for [1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (Z)-henicos-11-enoate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (Z)-henicos-11-enoate?

The InChIKey is JHXQRBQNWHZSFF-MSUUIHNZSA-N. The full InChI is InChI=1S/C47H86O15/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-39(50)60-35(32-57-38(49)29-27-25-23-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h16-17,35-37,40-48,51-56H,3-15,18-34H2,1-2H3/b17-16-.

What are the key properties of [1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (Z)-henicos-11-enoate?

[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (Z)-henicos-11-enoate has a molecular weight of 891.19 g/mol, XLogP of 5.82, 37 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] (Z)-henicos-11-enoate is sourced from PubChem (CID 138185334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).