[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (Z)-octadec-9-enoate

C47H80O12S — CID 165212749

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (Z)-octadec-9-enoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (Z)-octadec-9-enoate (PubChem CID 165212749) has the molecular formula C47H80O12S and a molecular weight of 869.21 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 165212749
• Molecular Formula: C47H80O12S
• Molecular Weight: 869.21 g/mol
• Exact Mass: 868.54
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (Z)-octadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C47H80O12S/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-55-39-41(40-56-47-45(51)46(59-60(52,53)54)44(50)42(38-48)58-47)57-43(49)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,27,29,41-42,44-48,50-51H,3-4,6,8-10,12,14-16,20,24-26,28,30-40H2,1-2H3,(H,52,53,54)/b7-5-,13-11-,19-17-,22-18-,23-21-,29-27-
• InChIKey: FXODADGEZVGFHP-PUQGIMKASA-N
• XLogP: 9.52
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.21
LogP ≤ 5	9.52
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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (Z)-octadec-9-enoate (CID 165212749) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (Z)-octadec-9-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is FXODADGEZVGFHP-PUQGIMKASA-N. The full InChI is InChI=1S/C47H80O12S/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-55-39-41(40-56-47-45(51)46(59-60(52,53)54)44(50)42(38-48)58-47)57-43(49)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,27,29,41-42,44-48,50-51H,3-4,6,8-10,12,14-16,20,24-26,28,30-40H2,1-2H3,(H,52,53,54)/b7-5-,13-11-,19-17-,22-18-,23-21-,29-27-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (Z)-octadec-9-enoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 869.21 g/mol, XLogP of 9.52, 38 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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 165212749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).