[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid

C47H80O12S — CID 134776770

About [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid (PubChem CID 134776770) has the molecular formula C47H80O12S and a molecular weight of 869.21 g/mol. Its IUPAC name is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
• PubChem CID: 134776770
• Molecular Formula: C47H80O12S
• Molecular Weight: 869.21 g/mol
• Exact Mass: 868.54
• IUPAC Name: [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C47H80O12S/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(48)56-37-40(38-57-47-46(52)45(51)44(50)41(59-47)39-60(53,54)55)58-43(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21-23,27,29,40-41,44-47,50-52H,3-5,7,9-11,13,15-17,19-20,24-26,28,30-39H2,1-2H3,(H,53,54,55)/b8-6+,14-12+,21-18+,23-22+,29-27+/t40-,41-,44-,45?,46?,47+/m1/s1
• InChIKey: WQPNVYGTIKDQPZ-XMKQNDSXSA-N
• XLogP: 9.34
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.21
LogP ≤ 5	9.34
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)-icosa-5,8-dienoyl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid (CID 134776770) is [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)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)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

The InChIKey is WQPNVYGTIKDQPZ-XMKQNDSXSA-N. The full InChI is InChI=1S/C47H80O12S/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(48)56-37-40(38-57-47-46(52)45(51)44(50)41(59-47)39-60(53,54)55)58-43(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21-23,27,29,40-41,44-47,50-52H,3-5,7,9-11,13,15-17,19-20,24-26,28,30-39H2,1-2H3,(H,53,54,55)/b8-6+,14-12+,21-18+,23-22+,29-27+/t40-,41-,44-,45?,46?,47+/m1/s1.

What are the key properties of [(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-3,4,5-trihydroxy-6-[(2S)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid has a molecular weight of 869.21 g/mol, XLogP of 9.34, 37 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)-icosa-5,8-dienoyl]oxy-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropoxy]oxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134776770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).