[3,4,5-trihydroxy-6-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid

C48H86O12S — CID 138128083

About [3,4,5-trihydroxy-6-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid

[3,4,5-trihydroxy-6-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 138128083) has the molecular formula C48H86O12S and a molecular weight of 887.27 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 138128083
• Molecular Formula: C48H86O12S
• Molecular Weight: 887.27 g/mol
• Exact Mass: 886.58
• IUPAC Name: [3,4,5-trihydroxy-6-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C48H86O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(50)59-41(39-58-48-47(53)46(52)45(51)42(60-48)40-61(54,55)56)38-57-43(49)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h12,14-15,17,19-20,41-42,45-48,51-53H,3-11,13,16,18,21-40H2,1-2H3,(H,54,55,56)/b14-12-,17-15-,20-19-
• InChIKey: BMHVRCGLAOZYSD-XXGSIDPLSA-N
• XLogP: 10.17
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.27
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [3,4,5-trihydroxy-6-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid (CID 138128083) is [3,4,5-trihydroxy-6-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [3,4,5-trihydroxy-6-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The canonical SMILES for [3,4,5-trihydroxy-6-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid is CCCCC/C=C\CCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3,4,5-trihydroxy-6-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is BMHVRCGLAOZYSD-XXGSIDPLSA-N. The full InChI is InChI=1S/C48H86O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(50)59-41(39-58-48-47(53)46(52)45(51)42(60-48)40-61(54,55)56)38-57-43(49)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h12,14-15,17,19-20,41-42,45-48,51-53H,3-11,13,16,18,21-40H2,1-2H3,(H,54,55,56)/b14-12-,17-15-,20-19-.

What are the key properties of [3,4,5-trihydroxy-6-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

[3,4,5-trihydroxy-6-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 887.27 g/mol, XLogP of 10.17, 40 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[3-[(Z)-pentadec-9-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138128083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).