[3,4,5-trihydroxy-6-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid

C47H78O12S — CID 138243584

About [3,4,5-trihydroxy-6-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid

[3,4,5-trihydroxy-6-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 138243584) has the molecular formula C47H78O12S and a molecular weight of 867.20 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 138243584
• Molecular Formula: C47H78O12S
• Molecular Weight: 867.20 g/mol
• Exact Mass: 866.52
• IUPAC Name: [3,4,5-trihydroxy-6-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C47H78O12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(49)58-40(38-57-47-46(52)45(51)44(50)41(59-47)39-60(53,54)55)37-56-42(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21,40-41,44-47,50-52H,3-4,9-10,15-16,20,22-39H2,1-2H3,(H,53,54,55)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-
• InChIKey: QGRYKFYKELNLSH-VBJJEHBKSA-N
• XLogP: 9.11
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.20
LogP ≤ 5	9.11
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-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [3,4,5-trihydroxy-6-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid (CID 138243584) is [3,4,5-trihydroxy-6-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [3,4,5-trihydroxy-6-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The canonical SMILES for [3,4,5-trihydroxy-6-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is QGRYKFYKELNLSH-VBJJEHBKSA-N. The full InChI is InChI=1S/C47H78O12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(49)58-40(38-57-47-46(52)45(51)44(50)41(59-47)39-60(53,54)55)37-56-42(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21,40-41,44-47,50-52H,3-4,9-10,15-16,20,22-39H2,1-2H3,(H,53,54,55)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-.

What are the key properties of [3,4,5-trihydroxy-6-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

[3,4,5-trihydroxy-6-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 867.20 g/mol, XLogP of 9.11, 36 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-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138243584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).