[1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate

C41H74O15 — CID 138206104

About [1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate

[1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate (PubChem CID 138206104) has the molecular formula C41H74O15 and a molecular weight of 807.03 g/mol. Its IUPAC name is [1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate
• PubChem CID: 138206104
• Molecular Formula: C41H74O15
• Molecular Weight: 807.03 g/mol
• Exact Mass: 806.50
• IUPAC Name: [1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(C)=O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C41H74O15/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(44)54-30(26-51-29(2)43)27-52-40-39(50)37(48)35(46)32(56-40)28-53-41-38(49)36(47)34(45)31(25-42)55-41/h12-13,30-32,34-42,45-50H,3-11,14-28H2,1-2H3/b13-12-
• InChIKey: LUFPRNJTXJLCKD-SEYXRHQNSA-N
• XLogP: 3.48
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.03
LogP ≤ 5	3.48
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-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

The IUPAC name of [1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate (CID 138206104) is [1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

The canonical SMILES for [1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(C)=O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

The InChIKey is LUFPRNJTXJLCKD-SEYXRHQNSA-N. The full InChI is InChI=1S/C41H74O15/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(44)54-30(26-51-29(2)43)27-52-40-39(50)37(48)35(46)32(56-40)28-53-41-38(49)36(47)34(45)31(25-42)55-41/h12-13,30-32,34-42,45-50H,3-11,14-28H2,1-2H3/b13-12-.

What are the key properties of [1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

[1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate has a molecular weight of 807.03 g/mol, XLogP of 3.48, 31 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 138206104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).