[6-[3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C49H84O12S — CID 138210920

About [6-[3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[6-[3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 138210920) has the molecular formula C49H84O12S and a molecular weight of 897.27 g/mol. Its IUPAC name is [6-[3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [6-[3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 138210920
• Molecular Formula: C49H84O12S
• Molecular Weight: 897.27 g/mol
• Exact Mass: 896.57
• IUPAC Name: [6-[3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C49H84O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(50)58-39-42(40-59-49-48(54)47(53)46(52)43(61-49)41-62(55,56)57)60-45(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,23,28,30,42-43,46-49,52-54H,3-5,7,9-11,13,15-16,20-22,24-27,29,31-41H2,1-2H3,(H,55,56,57)/b8-6-,14-12-,19-17-,23-18-,30-28-
• InChIKey: MJJORCMGCLONEL-PBEKGTRBSA-N
• XLogP: 10.12
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.27
LogP ≤ 5	10.12
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-[3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [6-[3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 138210920) is [6-[3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [6-[3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [6-[3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O.

What is the InChIKey of [6-[3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is MJJORCMGCLONEL-PBEKGTRBSA-N. The full InChI is InChI=1S/C49H84O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(50)58-39-42(40-59-49-48(54)47(53)46(52)43(61-49)41-62(55,56)57)60-45(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,23,28,30,42-43,46-49,52-54H,3-5,7,9-11,13,15-16,20-22,24-27,29,31-41H2,1-2H3,(H,55,56,57)/b8-6-,14-12-,19-17-,23-18-,30-28-.

What are the key properties of [6-[3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[6-[3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 897.27 g/mol, XLogP of 10.12, 39 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138210920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).