[6-[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C49H82O12S — CID 138230214

About [6-[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[6-[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 138230214) has the molecular formula C49H82O12S and a molecular weight of 895.25 g/mol. Its IUPAC name is [6-[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [6-[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 138230214
• Molecular Formula: C49H82O12S
• Molecular Weight: 895.25 g/mol
• Exact Mass: 894.55
• IUPAC Name: [6-[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C49H82O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(50)58-39-42(40-59-49-48(54)47(53)46(52)43(61-49)41-62(55,56)57)60-45(51)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h6,8,12,14-15,17,19-20,25,28,32,34,42-43,46-49,52-54H,3-5,7,9-11,13,16,18,21-24,26-27,29-31,33,35-41H2,1-2H3,(H,55,56,57)/b8-6-,14-12-,17-15-,20-19-,28-25-,34-32-
• InChIKey: ORHJLDYXPZCWFY-NZCNZBKXSA-N
• XLogP: 9.89
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.25
LogP ≤ 5	9.89
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-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [6-[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 138230214) is [6-[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [6-[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [6-[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O.

What is the InChIKey of [6-[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is ORHJLDYXPZCWFY-NZCNZBKXSA-N. The full InChI is InChI=1S/C49H82O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(50)58-39-42(40-59-49-48(54)47(53)46(52)43(61-49)41-62(55,56)57)60-45(51)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h6,8,12,14-15,17,19-20,25,28,32,34,42-43,46-49,52-54H,3-5,7,9-11,13,16,18,21-24,26-27,29-31,33,35-41H2,1-2H3,(H,55,56,57)/b8-6-,14-12-,17-15-,20-19-,28-25-,34-32-.

What are the key properties of [6-[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[6-[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 895.25 g/mol, XLogP of 9.89, 38 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138230214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).