[(2R)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C49H92NO17P — CID 101086748

About [(2R)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 101086748) has the molecular formula C49H92NO17P and a molecular weight of 998.24 g/mol. Its IUPAC name is [(2R)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 101086748
• Molecular Formula: C49H92NO17P
• Molecular Weight: 998.24 g/mol
• Exact Mass: 997.61
• IUPAC Name: [(2R)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)C[C@H]1NC(C)=O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H92NO17P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-41(54)62-34-37(64-42(55)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-63-68(60,61)67-48-46(59)44(57)43(56)45(58)47(48)66-49-38(50-36(3)52)32-39(53)40(33-51)65-49/h37-40,43-49,51,53,56-59H,4-35H2,1-3H3,(H,50,52)(H,60,61)/t37-,38-,39+,40-,43-,44-,45+,46-,47-,48-,49-/m1/s1
• InChIKey: KUCVHBRBHWKRFD-BPPYAEGDSA-N
• XLogP: 6.72
• TPSA: 277.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	998.24
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The IUPAC name of [(2R)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 101086748) is [(2R)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)C[C@H]1NC(C)=O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is KUCVHBRBHWKRFD-BPPYAEGDSA-N. The full InChI is InChI=1S/C49H92NO17P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-41(54)62-34-37(64-42(55)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-63-68(60,61)67-48-46(59)44(57)43(56)45(58)47(48)66-49-38(50-36(3)52)32-39(53)40(33-51)65-49/h37-40,43-49,51,53,56-59H,4-35H2,1-3H3,(H,50,52)(H,60,61)/t37-,38-,39+,40-,43-,44-,45+,46-,47-,48-,49-/m1/s1.

What are the key properties of [(2R)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

[(2R)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 998.24 g/mol, XLogP of 6.72, 40 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 101086748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).