[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-icos-13-enoyl]oxy-3-octadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

C47H88O12S — CID 134768667

About [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-icos-13-enoyl]oxy-3-octadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-icos-13-enoyl]oxy-3-octadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 134768667) has the molecular formula C47H88O12S and a molecular weight of 877.28 g/mol. Its IUPAC name is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-icos-13-enoyl]oxy-3-octadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-icos-13-enoyl]oxy-3-octadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 134768667
• Molecular Formula: C47H88O12S
• Molecular Weight: 877.28 g/mol
• Exact Mass: 876.60
• IUPAC Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-icos-13-enoyl]oxy-3-octadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C47H88O12S/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/h13,15,40-41,44-47,50-52H,3-12,14,16-39H2,1-2H3,(H,53,54,55)/b15-13+/t40-,41-,44-,45?,46?,47+/m1/s1
• InChIKey: SZKVBVBEODFVEZ-LXFSMGMZSA-N
• XLogP: 10.23
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.28
LogP ≤ 5	10.23
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-[(E)-icos-13-enoyl]oxy-3-octadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-icos-13-enoyl]oxy-3-octadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (CID 134768667) is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-icos-13-enoyl]oxy-3-octadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

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

The canonical SMILES for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-icos-13-enoyl]oxy-3-octadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is CCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)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-[(E)-icos-13-enoyl]oxy-3-octadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is SZKVBVBEODFVEZ-LXFSMGMZSA-N. The full InChI is InChI=1S/C47H88O12S/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/h13,15,40-41,44-47,50-52H,3-12,14,16-39H2,1-2H3,(H,53,54,55)/b15-13+/t40-,41-,44-,45?,46?,47+/m1/s1.

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

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(E)-icos-13-enoyl]oxy-3-octadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 877.28 g/mol, XLogP of 10.23, 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)-2-[(E)-icos-13-enoyl]oxy-3-octadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134768667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).