[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octacosoxypropan-2-yl] (Z)-tetracos-13-enoate

C61H118O12S — CID 165262644

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octacosoxypropan-2-yl] (Z)-tetracos-13-enoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octacosoxypropan-2-yl] (Z)-tetracos-13-enoate (PubChem CID 165262644) has the molecular formula C61H118O12S and a molecular weight of 1075.67 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octacosoxypropan-2-yl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octacosoxypropan-2-yl] (Z)-tetracos-13-enoate
• PubChem CID: 165262644
• Molecular Formula: C61H118O12S
• Molecular Weight: 1075.67 g/mol
• Exact Mass: 1074.83
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octacosoxypropan-2-yl] (Z)-tetracos-13-enoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C61H118O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-51-69-53-55(54-70-61-59(65)60(73-74(66,67)68)58(64)56(52-62)72-61)71-57(63)50-48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,55-56,58-62,64-65H,3-21,23,25-54H2,1-2H3,(H,66,67,68)/b24-22-
• InChIKey: NNVVBLMMAXYFFK-GYHWCHFESA-N
• XLogP: 16.10
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 57
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.67
LogP ≤ 5	16.10
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-octacosoxypropan-2-yl] (Z)-tetracos-13-enoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octacosoxypropan-2-yl] (Z)-tetracos-13-enoate (CID 165262644) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octacosoxypropan-2-yl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octacosoxypropan-2-yl] (Z)-tetracos-13-enoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octacosoxypropan-2-yl] (Z)-tetracos-13-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCCCC)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-octacosoxypropan-2-yl] (Z)-tetracos-13-enoate?

The InChIKey is NNVVBLMMAXYFFK-GYHWCHFESA-N. The full InChI is InChI=1S/C61H118O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-51-69-53-55(54-70-61-59(65)60(73-74(66,67)68)58(64)56(52-62)72-61)71-57(63)50-48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,55-56,58-62,64-65H,3-21,23,25-54H2,1-2H3,(H,66,67,68)/b24-22-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octacosoxypropan-2-yl] (Z)-tetracos-13-enoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octacosoxypropan-2-yl] (Z)-tetracos-13-enoate has a molecular weight of 1075.67 g/mol, XLogP of 16.10, 57 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-octacosoxypropan-2-yl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 165262644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).