[(2S,3S,6S)-6-[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C41H74O12S — CID 134758480

About [(2S,3S,6S)-6-[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-6-[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134758480) has the molecular formula C41H74O12S and a molecular weight of 791.10 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134758480
• Molecular Formula: C41H74O12S
• Molecular Weight: 791.10 g/mol
• Exact Mass: 790.49
• IUPAC Name: [(2S,3S,6S)-6-[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C41H74O12S/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h12,14-15,17,34-35,38-41,44-46H,3-11,13,16,18-33H2,1-2H3,(H,47,48,49)/b14-12+,17-15+/t34-,35-,38-,39?,40?,41+/m1/s1
• InChIKey: PMCOOFAXQYMPSO-LCUSICIYSA-N
• XLogP: 7.67
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.10
LogP ≤ 5	7.67
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)-heptadec-9-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134758480) is [(2S,3S,6S)-6-[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-6-[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-6-[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C/CCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2S,3S,6S)-6-[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is PMCOOFAXQYMPSO-LCUSICIYSA-N. The full InChI is InChI=1S/C41H74O12S/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h12,14-15,17,34-35,38-41,44-46H,3-11,13,16,18-33H2,1-2H3,(H,47,48,49)/b14-12+,17-15+/t34-,35-,38-,39?,40?,41+/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-6-[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 791.10 g/mol, XLogP of 7.67, 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)-heptadec-9-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134758480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).