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

C50H96O12S — CID 165213184

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-hexadec-9-enoate (PubChem CID 165213184) has the molecular formula C50H96O12S and a molecular weight of 921.37 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-hexadec-9-enoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-hexadec-9-enoate
• PubChem CID: 165213184
• Molecular Formula: C50H96O12S
• Molecular Weight: 921.37 g/mol
• Exact Mass: 920.66
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-hexadec-9-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C50H96O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58-42-44(43-59-50-48(54)49(62-63(55,56)57)47(53)45(41-51)61-50)60-46(52)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h14,16,44-45,47-51,53-54H,3-13,15,17-43H2,1-2H3,(H,55,56,57)/b16-14-
• InChIKey: FZISYIBSYXUJDD-PEZBUJJGSA-N
• XLogP: 11.81
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.37
LogP ≤ 5	11.81
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)-hexadec-9-enoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-hexadec-9-enoate (CID 165213184) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-hexadec-9-enoate.

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

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-hexadec-9-enoate is CCCCCC/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)-hexadec-9-enoate?

The InChIKey is FZISYIBSYXUJDD-PEZBUJJGSA-N. The full InChI is InChI=1S/C50H96O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58-42-44(43-59-50-48(54)49(62-63(55,56)57)47(53)45(41-51)61-50)60-46(52)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h14,16,44-45,47-51,53-54H,3-13,15,17-43H2,1-2H3,(H,55,56,57)/b16-14-.

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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] (Z)-hexadec-9-enoate has a molecular weight of 921.37 g/mol, XLogP of 11.81, 46 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)-hexadec-9-enoate is sourced from PubChem (CID 165213184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).