[1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate

C48H88O10 — CID 138209108

About [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate

[1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate (PubChem CID 138209108) has the molecular formula C48H88O10 and a molecular weight of 825.22 g/mol. Its IUPAC name is [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate
• PubChem CID: 138209108
• Molecular Formula: C48H88O10
• Molecular Weight: 825.22 g/mol
• Exact Mass: 824.64
• IUPAC Name: [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C48H88O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(51)57-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)39-55-43(50)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h12,14,19-20,41-42,45-49,52-54H,3-11,13,15-18,21-40H2,1-2H3/b14-12-,20-19-
• InChIKey: MDLWYCZPDHLSSA-HAEXLJTISA-N
• XLogP: 10.50
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.22
LogP ≤ 5	10.50
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-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

The IUPAC name of [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate (CID 138209108) is [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

The canonical SMILES for [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate is CCCCC/C=C\CCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

The InChIKey is MDLWYCZPDHLSSA-HAEXLJTISA-N. The full InChI is InChI=1S/C48H88O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(51)57-41(40-56-48-47(54)46(53)45(52)42(38-49)58-48)39-55-43(50)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h12,14,19-20,41-42,45-49,52-54H,3-11,13,15-18,21-40H2,1-2H3/b14-12-,20-19-.

What are the key properties of [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate?

[1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate has a molecular weight of 825.22 g/mol, XLogP of 10.50, 40 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 138209108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).