[3,4,5-trihydroxy-6-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

C40H70O12S — CID 138138655

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

[3,4,5-trihydroxy-6-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 138138655) has the molecular formula C40H70O12S and a molecular weight of 775.05 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 138138655
• Molecular Formula: C40H70O12S
• Molecular Weight: 775.05 g/mol
• Exact Mass: 774.46
• IUPAC Name: [3,4,5-trihydroxy-6-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C40H70O12S/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(42)51-33(30-49-35(41)28-26-24-22-20-14-12-10-8-6-4-2)31-50-40-39(45)38(44)37(43)34(52-40)32-53(46,47)48/h5,7,11,13,16-17,33-34,37-40,43-45H,3-4,6,8-10,12,14-15,18-32H2,1-2H3,(H,46,47,48)/b7-5-,13-11-,17-16-
• InChIKey: CTBRVJKDSJTIKE-YYPVPKODSA-N
• XLogP: 7.05
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.05
LogP ≤ 5	7.05
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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [3,4,5-trihydroxy-6-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (CID 138138655) is [3,4,5-trihydroxy-6-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

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

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

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

The InChIKey is CTBRVJKDSJTIKE-YYPVPKODSA-N. The full InChI is InChI=1S/C40H70O12S/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(42)51-33(30-49-35(41)28-26-24-22-20-14-12-10-8-6-4-2)31-50-40-39(45)38(44)37(43)34(52-40)32-53(46,47)48/h5,7,11,13,16-17,33-34,37-40,43-45H,3-4,6,8-10,12,14-15,18-32H2,1-2H3,(H,46,47,48)/b7-5-,13-11-,17-16-.

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

[3,4,5-trihydroxy-6-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 775.05 g/mol, XLogP of 7.05, 32 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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138138655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).