[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

C42H74O12S — CID 134784834

About [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 134784834) has the molecular formula C42H74O12S and a molecular weight of 803.11 g/mol. Its IUPAC name is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 134784834
• Molecular Formula: C42H74O12S
• Molecular Weight: 803.11 g/mol
• Exact Mass: 802.49
• IUPAC Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C42H74O12S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(43)51-32-35(53-38(44)31-29-27-25-22-14-12-10-8-6-4-2)33-52-42-41(47)40(46)39(45)36(54-42)34-55(48,49)50/h16-17,19-20,23-24,35-36,39-42,45-47H,3-15,18,21-22,25-34H2,1-2H3,(H,48,49,50)/b17-16+,20-19+,24-23+/t35-,36-,39-,40?,41?,42+/m1/s1
• InChIKey: ZNVHDHKKIFFHFI-ZUELFYSMSA-N
• XLogP: 7.83
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.11
LogP ≤ 5	7.83
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-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (CID 134784834) is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is ZNVHDHKKIFFHFI-ZUELFYSMSA-N. The full InChI is InChI=1S/C42H74O12S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(43)51-32-35(53-38(44)31-29-27-25-22-14-12-10-8-6-4-2)33-52-42-41(47)40(46)39(45)36(54-42)34-55(48,49)50/h16-17,19-20,23-24,35-36,39-42,45-47H,3-15,18,21-22,25-34H2,1-2H3,(H,48,49,50)/b17-16+,20-19+,24-23+/t35-,36-,39-,40?,41?,42+/m1/s1.

What are the key properties of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 803.11 g/mol, XLogP of 7.83, 34 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-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-tridecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134784834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).