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

C48H86O12S — CID 134735649

About [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-nonadecanoyloxypropoxy]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-nonadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 134735649) has the molecular formula C48H86O12S and a molecular weight of 887.27 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-nonadecanoyloxypropoxy]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-nonadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 134735649
• Molecular Formula: C48H86O12S
• Molecular Weight: 887.27 g/mol
• Exact Mass: 886.58
• IUPAC Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-nonadecanoyloxypropoxy]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)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H86O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-43(49)57-38-41(39-58-48-47(53)46(52)45(51)42(60-48)40-61(54,55)56)59-44(50)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h17,19,23-24,28,30,41-42,45-48,51-53H,3-16,18,20-22,25-27,29,31-40H2,1-2H3,(H,54,55,56)/b19-17+,24-23+,30-28+/t41-,42-,45-,46?,47?,48+/m1/s1
• InChIKey: HLOATSKNNWTDNP-BYAANNQTSA-N
• XLogP: 10.17
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.27
LogP ≤ 5	10.17
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-nonadecanoyloxypropoxy]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-nonadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid (CID 134735649) is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-nonadecanoyloxypropoxy]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-nonadecanoyloxypropoxy]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-nonadecanoyloxypropoxy]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)CCCCCCCCCCCCCCCCCC.

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-nonadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is HLOATSKNNWTDNP-BYAANNQTSA-N. The full InChI is InChI=1S/C48H86O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-43(49)57-38-41(39-58-48-47(53)46(52)45(51)42(60-48)40-61(54,55)56)59-44(50)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h17,19,23-24,28,30,41-42,45-48,51-53H,3-16,18,20-22,25-27,29,31-40H2,1-2H3,(H,54,55,56)/b19-17+,24-23+,30-28+/t41-,42-,45-,46?,47?,48+/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-nonadecanoyloxypropoxy]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-nonadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 887.27 g/mol, XLogP of 10.17, 40 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-nonadecanoyloxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134735649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).