[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid

C45H80O12S — CID 134718089

About [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 134718089) has the molecular formula C45H80O12S and a molecular weight of 845.19 g/mol. Its IUPAC name is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 134718089
• Molecular Formula: C45H80O12S
• Molecular Weight: 845.19 g/mol
• Exact Mass: 844.54
• IUPAC Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCC/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CC/C=C/CCCCCCCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C45H80O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,24,26-27,29,38-39,42-45,48-50H,3-17,19,21-23,25,28,30-37H2,1-2H3,(H,51,52,53)/b20-18+,26-24+,29-27+/t38-,39-,42-,43?,44?,45+/m1/s1
• InChIKey: AGPYZJLGYRRQSR-ZHKYTMQTSA-N
• XLogP: 9.00
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.19
LogP ≤ 5	9.00
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 [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid (CID 134718089) is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid is CCCCCCCC/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CC/C=C/CCCCCCCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is AGPYZJLGYRRQSR-ZHKYTMQTSA-N. The full InChI is InChI=1S/C45H80O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,24,26-27,29,38-39,42-45,48-50H,3-17,19,21-23,25,28,30-37H2,1-2H3,(H,51,52,53)/b20-18+,26-24+,29-27+/t38-,39-,42-,43?,44?,45+/m1/s1.

What are the key properties of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 845.19 g/mol, XLogP of 9.00, 37 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(6E,9E)-octadeca-6,9-dienoyl]oxy-3-[(E)-octadec-4-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134718089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).