[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-octadec-9-enoate

C52H100O12S — CID 165318196

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-octadec-9-enoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 165318196) has the molecular formula C52H100O12S and a molecular weight of 949.43 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 165318196
• Molecular Formula: C52H100O12S
• Molecular Weight: 949.43 g/mol
• Exact Mass: 948.69
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C52H100O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-60-44-46(45-61-52-50(56)51(64-65(57,58)59)49(55)47(43-53)63-52)62-48(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h18,27,46-47,49-53,55-56H,3-17,19-26,28-45H2,1-2H3,(H,57,58,59)/b27-18-
• InChIKey: WUBVUFZNEOPZOQ-IMRQLAEWSA-N
• XLogP: 12.59
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.43
LogP ≤ 5	12.59
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-pentacosoxypropan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-octadec-9-enoate (CID 165318196) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCC)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-pentacosoxypropan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is WUBVUFZNEOPZOQ-IMRQLAEWSA-N. The full InChI is InChI=1S/C52H100O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-60-44-46(45-61-52-50(56)51(64-65(57,58)59)49(55)47(43-53)63-52)62-48(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h18,27,46-47,49-53,55-56H,3-17,19-26,28-45H2,1-2H3,(H,57,58,59)/b27-18-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-octadec-9-enoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 949.43 g/mol, XLogP of 12.59, 48 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-pentacosoxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 165318196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).