[3-[[3,4-dihydroxy-5-octadecanoyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate

C92H173O25P — CID 164503835

About [3-[[3,4-dihydroxy-5-octadecanoyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate

[3-[[3,4-dihydroxy-5-octadecanoyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate (PubChem CID 164503835) has the molecular formula C92H173O25P and a molecular weight of 1710.34 g/mol. Its IUPAC name is [3-[[3,4-dihydroxy-5-octadecanoyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate.

Molecular Properties

• Compound Name: [3-[[3,4-dihydroxy-5-octadecanoyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate
• PubChem CID: 164503835
• Molecular Formula: C92H173O25P
• Molecular Weight: 1710.34 g/mol
• Exact Mass: 1709.20
• IUPAC Name: [3-[[3,4-dihydroxy-5-octadecanoyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2C(OC(=O)CCCCCCCCCCCCCCCCC)C(O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OP(=O)(O)OCC(COC(=O)CCCCCCCCC(C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(O)C(O)C1O
• InChI: InChI=1S/C92H173O25P/c1-6-10-14-18-22-25-28-31-33-36-38-41-44-51-58-64-76(95)109-70-74-80(99)82(101)86(105)92(113-74)116-89-87(114-78(97)66-60-54-46-43-40-37-34-32-29-26-23-19-15-11-7-2)83(102)84(103)88(115-91-85(104)81(100)79(98)73(67-93)112-91)90(89)117-118(106,107)110-69-72(111-77(96)65-59-53-45-42-39-35-30-27-24-20-16-12-8-3)68-108-75(94)63-57-52-48-47-50-56-62-71(5)61-55-49-21-17-13-9-4/h71-74,79-93,98-105H,6-70H2,1-5H3,(H,106,107)
• InChIKey: ZMVXMWQGGJBRAN-UHFFFAOYSA-N
• XLogP: 18.02
• TPSA: 379.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 78
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1710.34
LogP ≤ 5	18.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3,4-dihydroxy-5-octadecanoyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate?

The IUPAC name of [3-[[3,4-dihydroxy-5-octadecanoyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate (CID 164503835) is [3-[[3,4-dihydroxy-5-octadecanoyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate.

What is the SMILES notation for [3-[[3,4-dihydroxy-5-octadecanoyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate?

The canonical SMILES for [3-[[3,4-dihydroxy-5-octadecanoyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2C(OC(=O)CCCCCCCCCCCCCCCCC)C(O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OP(=O)(O)OCC(COC(=O)CCCCCCCCC(C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(O)C(O)C1O.

What is the InChIKey of [3-[[3,4-dihydroxy-5-octadecanoyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate?

The InChIKey is ZMVXMWQGGJBRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H173O25P/c1-6-10-14-18-22-25-28-31-33-36-38-41-44-51-58-64-76(95)109-70-74-80(99)82(101)86(105)92(113-74)116-89-87(114-78(97)66-60-54-46-43-40-37-34-32-29-26-23-19-15-11-7-2)83(102)84(103)88(115-91-85(104)81(100)79(98)73(67-93)112-91)90(89)117-118(106,107)110-69-72(111-77(96)65-59-53-45-42-39-35-30-27-24-20-16-12-8-3)68-108-75(94)63-57-52-48-47-50-56-62-71(5)61-55-49-21-17-13-9-4/h71-74,79-93,98-105H,6-70H2,1-5H3,(H,106,107).

What are the key properties of [3-[[3,4-dihydroxy-5-octadecanoyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate?

[3-[[3,4-dihydroxy-5-octadecanoyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate has a molecular weight of 1710.34 g/mol, XLogP of 18.02, 78 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3,4-dihydroxy-5-octadecanoyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[3,4,5-trihydroxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 10-methyloctadecanoate is sourced from PubChem (CID 164503835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).