[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tricosoxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

C48H88O12S — CID 165196262

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tricosoxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tricosoxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (PubChem CID 165196262) has the molecular formula C48H88O12S and a molecular weight of 889.29 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tricosoxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tricosoxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• PubChem CID: 165196262
• Molecular Formula: C48H88O12S
• Molecular Weight: 889.29 g/mol
• Exact Mass: 888.60
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tricosoxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C48H88O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-56-40-42(41-57-48-46(52)47(60-61(53,54)55)45(51)43(39-49)59-48)58-44(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h6,8,12,14,25,27,42-43,45-49,51-52H,3-5,7,9-11,13,15-24,26,28-41H2,1-2H3,(H,53,54,55)/b8-6-,14-12-,27-25-
• InChIKey: CKDUHUQOAJCBSD-DRDHFUKMSA-N
• XLogP: 10.58
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.29
LogP ≤ 5	10.58
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-tricosoxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tricosoxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (CID 165196262) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tricosoxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tricosoxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tricosoxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCC)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-tricosoxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The InChIKey is CKDUHUQOAJCBSD-DRDHFUKMSA-N. The full InChI is InChI=1S/C48H88O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-56-40-42(41-57-48-46(52)47(60-61(53,54)55)45(51)43(39-49)59-48)58-44(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h6,8,12,14,25,27,42-43,45-49,51-52H,3-5,7,9-11,13,15-24,26,28-41H2,1-2H3,(H,53,54,55)/b8-6-,14-12-,27-25-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tricosoxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tricosoxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate has a molecular weight of 889.29 g/mol, XLogP of 10.58, 42 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-tricosoxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is sourced from PubChem (CID 165196262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).