[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] undecanoate

C46H82O12S — CID 165258684

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] undecanoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] undecanoate (PubChem CID 165258684) has the molecular formula C46H82O12S and a molecular weight of 859.22 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] undecanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] undecanoate
• PubChem CID: 165258684
• Molecular Formula: C46H82O12S
• Molecular Weight: 859.22 g/mol
• Exact Mass: 858.55
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] undecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C46H82O12S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-54-38-40(56-42(48)35-33-31-29-12-10-8-6-4-2)39-55-46-44(50)45(58-59(51,52)53)43(49)41(37-47)57-46/h5,7,11,13,15-16,18-19,40-41,43-47,49-50H,3-4,6,8-10,12,14,17,20-39H2,1-2H3,(H,51,52,53)/b7-5-,13-11-,16-15-,19-18-
• InChIKey: MYHBFHWGNSVTPN-OFAZCYPNSA-N
• XLogP: 9.58
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.22
LogP ≤ 5	9.58
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-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] undecanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] undecanoate (CID 165258684) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] undecanoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] undecanoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] undecanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] undecanoate?

The InChIKey is MYHBFHWGNSVTPN-OFAZCYPNSA-N. The full InChI is InChI=1S/C46H82O12S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-54-38-40(56-42(48)35-33-31-29-12-10-8-6-4-2)39-55-46-44(50)45(58-59(51,52)53)43(49)41(37-47)57-46/h5,7,11,13,15-16,18-19,40-41,43-47,49-50H,3-4,6,8-10,12,14,17,20-39H2,1-2H3,(H,51,52,53)/b7-5-,13-11-,16-15-,19-18-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] undecanoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] undecanoate has a molecular weight of 859.22 g/mol, XLogP of 9.58, 39 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-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]propan-2-yl] undecanoate is sourced from PubChem (CID 165258684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).