[3,4,5-trihydroxy-6-[3-[(Z)-icos-11-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid

C53H96O12S — CID 138213404

About [3,4,5-trihydroxy-6-[3-[(Z)-icos-11-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid

[3,4,5-trihydroxy-6-[3-[(Z)-icos-11-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 138213404) has the molecular formula C53H96O12S and a molecular weight of 957.41 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[3-[(Z)-icos-11-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)-icos-11-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 138213404
• Molecular Formula: C53H96O12S
• Molecular Weight: 957.41 g/mol
• Exact Mass: 956.66
• IUPAC Name: [3,4,5-trihydroxy-6-[3-[(Z)-icos-11-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C53H96O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(55)64-46(44-63-53-52(58)51(57)50(56)47(65-53)45-66(59,60)61)43-62-48(54)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h15,17-18,20-22,46-47,50-53,56-58H,3-14,16,19,23-45H2,1-2H3,(H,59,60,61)/b17-15-,20-18-,22-21-
• InChIKey: MQUDMGLYDXPXRB-ZAFPMACDSA-N
• XLogP: 12.13
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 45
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.41
LogP ≤ 5	12.13
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)-icos-11-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)-icos-11-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid (CID 138213404) is [3,4,5-trihydroxy-6-[3-[(Z)-icos-11-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)-icos-11-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)-icos-11-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[3-[(Z)-icos-11-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is MQUDMGLYDXPXRB-ZAFPMACDSA-N. The full InChI is InChI=1S/C53H96O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(55)64-46(44-63-53-52(58)51(57)50(56)47(65-53)45-66(59,60)61)43-62-48(54)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h15,17-18,20-22,46-47,50-53,56-58H,3-14,16,19,23-45H2,1-2H3,(H,59,60,61)/b17-15-,20-18-,22-21-.

What are the key properties of [3,4,5-trihydroxy-6-[3-[(Z)-icos-11-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

[3,4,5-trihydroxy-6-[3-[(Z)-icos-11-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 957.41 g/mol, XLogP of 12.13, 45 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)-icos-11-enoyl]oxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138213404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).