[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(11E,14E)-icosa-11,14-dienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid

C49H88O12S — CID 134722053

About [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(11E,14E)-icosa-11,14-dienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(11E,14E)-icosa-11,14-dienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 134722053) has the molecular formula C49H88O12S and a molecular weight of 901.30 g/mol. Its IUPAC name is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(11E,14E)-icosa-11,14-dienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(11E,14E)-icosa-11,14-dienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 134722053
• Molecular Formula: C49H88O12S
• Molecular Weight: 901.30 g/mol
• Exact Mass: 900.60
• IUPAC Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(11E,14E)-icosa-11,14-dienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C/CCCCCC
• InChI: InChI=1S/C49H88O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(50)58-39-42(40-59-49-48(54)47(53)46(52)43(61-49)41-62(55,56)57)60-45(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,42-43,46-49,52-54H,3-10,12,15,18,20-41H2,1-2H3,(H,55,56,57)/b13-11+,16-14+,19-17+/t42-,43-,46-,47?,48?,49+/m1/s1
• InChIKey: BRDZPGXRWWNGOF-GPXGVORZSA-N
• XLogP: 10.56
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.30
LogP ≤ 5	10.56
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)-3-[(11E,14E)-icosa-11,14-dienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(11E,14E)-icosa-11,14-dienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid (CID 134722053) is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(11E,14E)-icosa-11,14-dienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(11E,14E)-icosa-11,14-dienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(11E,14E)-icosa-11,14-dienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid is CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCC/C=C/CCCCCC.

What is the InChIKey of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(11E,14E)-icosa-11,14-dienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is BRDZPGXRWWNGOF-GPXGVORZSA-N. The full InChI is InChI=1S/C49H88O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(50)58-39-42(40-59-49-48(54)47(53)46(52)43(61-49)41-62(55,56)57)60-45(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,42-43,46-49,52-54H,3-10,12,15,18,20-41H2,1-2H3,(H,55,56,57)/b13-11+,16-14+,19-17+/t42-,43-,46-,47?,48?,49+/m1/s1.

What are the key properties of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(11E,14E)-icosa-11,14-dienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(11E,14E)-icosa-11,14-dienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 901.30 g/mol, XLogP of 10.56, 41 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)-3-[(11E,14E)-icosa-11,14-dienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134722053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).