[6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C39H66O12S — CID 138178608

About [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 138178608) has the molecular formula C39H66O12S and a molecular weight of 759.01 g/mol. Its IUPAC name is [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 138178608
• Molecular Formula: C39H66O12S
• Molecular Weight: 759.01 g/mol
• Exact Mass: 758.43
• IUPAC Name: [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C39H66O12S/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(41)50-32(29-48-34(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-49-39-38(44)37(43)36(42)33(51-39)31-52(45,46)47/h5,7,10-13,16,18,32-33,36-39,42-44H,3-4,6,8-9,14-15,17,19-31H2,1-2H3,(H,45,46,47)/b7-5-,12-10-,13-11-,18-16-
• InChIKey: IMXUVADIGSAQNB-WBGHLPHUSA-N
• XLogP: 6.44
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.01
LogP ≤ 5	6.44
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-[(Z)-tetradec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 138178608) is [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-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-[(Z)-tetradec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)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-[(Z)-tetradec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is IMXUVADIGSAQNB-WBGHLPHUSA-N. The full InChI is InChI=1S/C39H66O12S/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(41)50-32(29-48-34(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-49-39-38(44)37(43)36(42)33(51-39)31-52(45,46)47/h5,7,10-13,16,18,32-33,36-39,42-44H,3-4,6,8-9,14-15,17,19-31H2,1-2H3,(H,45,46,47)/b7-5-,12-10-,13-11-,18-16-.

What are the key properties of [6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[6-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 759.01 g/mol, XLogP of 6.44, 30 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-[(Z)-tetradec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138178608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).