[(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-7-enoyl]oxy-2-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C40H74O12S — CID 134722078

About [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-7-enoyl]oxy-2-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-7-enoyl]oxy-2-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134722078) has the molecular formula C40H74O12S and a molecular weight of 779.09 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-7-enoyl]oxy-2-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-7-enoyl]oxy-2-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134722078
• Molecular Formula: C40H74O12S
• Molecular Weight: 779.09 g/mol
• Exact Mass: 778.49
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-7-enoyl]oxy-2-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCC/C=C/CCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C40H74O12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(41)49-30-33(31-50-40-39(45)38(44)37(43)34(52-40)32-53(46,47)48)51-36(42)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,33-34,37-40,43-45H,3-16,18,20-32H2,1-2H3,(H,46,47,48)/b19-17+/t33-,34-,37-,38?,39?,40+/m1/s1
• InChIKey: BRIZEMPTHRSCRX-FWTASANYSA-N
• XLogP: 7.50
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.09
LogP ≤ 5	7.50
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)-6-[(2S)-3-[(E)-hexadec-7-enoyl]oxy-2-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-7-enoyl]oxy-2-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134722078) is [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-7-enoyl]oxy-2-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-7-enoyl]oxy-2-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-7-enoyl]oxy-2-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCCCCC/C=C/CCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-7-enoyl]oxy-2-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is BRIZEMPTHRSCRX-FWTASANYSA-N. The full InChI is InChI=1S/C40H74O12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(41)49-30-33(31-50-40-39(45)38(44)37(43)34(52-40)32-53(46,47)48)51-36(42)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,33-34,37-40,43-45H,3-16,18,20-32H2,1-2H3,(H,46,47,48)/b19-17+/t33-,34-,37-,38?,39?,40+/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-7-enoyl]oxy-2-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-7-enoyl]oxy-2-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 779.09 g/mol, XLogP of 7.50, 34 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6S)-6-[(2S)-3-[(E)-hexadec-7-enoyl]oxy-2-pentadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134722078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).