[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C46H78O12S — CID 165330610

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 165330610) has the molecular formula C46H78O12S and a molecular weight of 855.18 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 165330610
• Molecular Formula: C46H78O12S
• Molecular Weight: 855.18 g/mol
• Exact Mass: 854.52
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C46H78O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(48)56-40(38-54-36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-55-46-44(50)45(58-59(51,52)53)43(49)41(37-47)57-46/h5,7,11-14,17-18,20-21,23,25,40-41,43-47,49-50H,3-4,6,8-10,15-16,19,22,24,26-39H2,1-2H3,(H,51,52,53)/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-
• InChIKey: YRHOWEAGLIEAMS-JHCUFIOSSA-N
• XLogP: 9.13
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.18
LogP ≤ 5	9.13
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 [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 165330610) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is YRHOWEAGLIEAMS-JHCUFIOSSA-N. The full InChI is InChI=1S/C46H78O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(48)56-40(38-54-36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-55-46-44(50)45(58-59(51,52)53)43(49)41(37-47)57-46/h5,7,11-14,17-18,20-21,23,25,40-41,43-47,49-50H,3-4,6,8-10,15-16,19,22,24,26-39H2,1-2H3,(H,51,52,53)/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 855.18 g/mol, XLogP of 9.13, 37 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(Z)-pentadec-9-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 165330610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).