[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate

C64H122O17S — CID 11332303

About [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate

[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate (PubChem CID 11332303) has the molecular formula C64H122O17S and a molecular weight of 1195.73 g/mol. Its IUPAC name is [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate.

Molecular Properties

• Compound Name: [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate
• PubChem CID: 11332303
• Molecular Formula: C64H122O17S
• Molecular Weight: 1195.73 g/mol
• Exact Mass: 1194.84
• IUPAC Name: [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC2OC(CO)C(O)C(O)C2OS(=O)(=O)O)C1OC(=O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H122O17S/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-55(68)78-59-57(70)54(45-66)77-64(80-63-60(81-82(73,74)75)58(71)56(69)53(44-65)76-63)61(59)79-62(72)51(8)43-49(6)41-47(4)39-46(3)40-48(5)42-50(7)52(67)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2/h46-54,56-61,63-67,69-71H,9-45H2,1-8H3,(H,73,74,75)
• InChIKey: VWPXYLOFVDIAHM-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 265.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 50
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1195.73
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate?

The IUPAC name of [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate (CID 11332303) is [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate.

What is the SMILES notation for [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate?

The canonical SMILES for [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate is CCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC2OC(CO)C(O)C(O)C2OS(=O)(=O)O)C1OC(=O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(O)CCCCCCCCCCCCCCC.

What is the InChIKey of [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate?

The InChIKey is VWPXYLOFVDIAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H122O17S/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-55(68)78-59-57(70)54(45-66)77-64(80-63-60(81-82(73,74)75)58(71)56(69)53(44-65)76-63)61(59)79-62(72)51(8)43-49(6)41-47(4)39-46(3)40-48(5)42-50(7)52(67)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2/h46-54,56-61,63-67,69-71H,9-45H2,1-8H3,(H,73,74,75).

What are the key properties of [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate?

[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate has a molecular weight of 1195.73 g/mol, XLogP of 12.40, 50 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyloctacosanoate is sourced from PubChem (CID 11332303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).