[6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C43H76O12S — CID 138193938

About [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 138193938) has the molecular formula C43H76O12S and a molecular weight of 817.14 g/mol. Its IUPAC name is [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 138193938
• Molecular Formula: C43H76O12S
• Molecular Weight: 817.14 g/mol
• Exact Mass: 816.51
• IUPAC Name: [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C43H76O12S/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(44)52-33-36(34-53-43-42(48)41(47)40(46)37(55-43)35-56(49,50)51)54-39(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,12,14,19,22,36-37,40-43,46-48H,3-5,7,9-11,13,15-18,20-21,23-35H2,1-2H3,(H,49,50,51)/b8-6-,14-12-,22-19-
• InChIKey: KILFQHPKKAQDDU-QQQLBLNKSA-N
• XLogP: 8.22
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.14
LogP ≤ 5	8.22
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-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 138193938) is [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

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

The canonical SMILES for [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O.

What is the InChIKey of [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is KILFQHPKKAQDDU-QQQLBLNKSA-N. The full InChI is InChI=1S/C43H76O12S/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(44)52-33-36(34-53-43-42(48)41(47)40(46)37(55-43)35-56(49,50)51)54-39(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,12,14,19,22,36-37,40-43,46-48H,3-5,7,9-11,13,15-18,20-21,23-35H2,1-2H3,(H,49,50,51)/b8-6-,14-12-,22-19-.

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

[6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 817.14 g/mol, XLogP of 8.22, 35 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-octadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138193938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).