[6-[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C54H96O12S — CID 138216752

About [6-[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[6-[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 138216752) has the molecular formula C54H96O12S and a molecular weight of 969.42 g/mol. Its IUPAC name is [6-[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [6-[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 138216752
• Molecular Formula: C54H96O12S
• Molecular Weight: 969.42 g/mol
• Exact Mass: 968.66
• IUPAC Name: [6-[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C54H96O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-49(55)63-44-47(45-64-54-53(59)52(58)51(57)48(66-54)46-67(60,61)62)65-50(56)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,27,47-48,51-54,57-59H,3-5,7,9-11,13,15-17,19,21-23,25-26,28-46H2,1-2H3,(H,60,61,62)/b8-6-,14-12-,20-18-,27-24-
• InChIKey: NBHBNSAAOXOIOR-BMMBBMPRSA-N
• XLogP: 12.29
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 45
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.42
LogP ≤ 5	12.29
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 [6-[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [6-[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 138216752) is [6-[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [6-[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [6-[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O.

What is the InChIKey of [6-[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is NBHBNSAAOXOIOR-BMMBBMPRSA-N. The full InChI is InChI=1S/C54H96O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-49(55)63-44-47(45-64-54-53(59)52(58)51(57)48(66-54)46-67(60,61)62)65-50(56)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,27,47-48,51-54,57-59H,3-5,7,9-11,13,15-17,19,21-23,25-26,28-46H2,1-2H3,(H,60,61,62)/b8-6-,14-12-,20-18-,27-24-.

What are the key properties of [6-[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[6-[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 969.42 g/mol, XLogP of 12.29, 45 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-tricosanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138216752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).