[(3R,4R,5S,6R)-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]oxan-4-yl] 5-phenylpentanoate

C48H77NO9Si — CID 173389589

About [(3R,4R,5S,6R)-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]oxan-4-yl] 5-phenylpentanoate

[(3R,4R,5S,6R)-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]oxan-4-yl] 5-phenylpentanoate (PubChem CID 173389589) has the molecular formula C48H77NO9Si and a molecular weight of 840.23 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]oxan-4-yl] 5-phenylpentanoate.

Molecular Properties

• Compound Name: [(3R,4R,5S,6R)-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]oxan-4-yl] 5-phenylpentanoate
• PubChem CID: 173389589
• Molecular Formula: C48H77NO9Si
• Molecular Weight: 840.23 g/mol
• Exact Mass: 839.54
• IUPAC Name: [(3R,4R,5S,6R)-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]oxan-4-yl] 5-phenylpentanoate
• SMILES: CCCCCCCCCCCCC(OC(=O)CCCCc1ccccc1)C(=O)N[C@H]1C(O[SiH](C)C)O[C@H](COC(C)(C)C)[C@@H](O)[C@@H]1OC(=O)CCCCc1ccccc1
• InChI: InChI=1S/C48H77NO9Si/c1-7-8-9-10-11-12-13-14-15-22-33-39(55-41(50)34-25-23-31-37-27-18-16-19-28-37)46(53)49-43-45(57-42(51)35-26-24-32-38-29-20-17-21-30-38)44(52)40(36-54-48(2,3)4)56-47(43)58-59(5)6/h16-21,27-30,39-40,43-45,47,52,59H,7-15,22-26,31-36H2,1-6H3,(H,49,53)/t39?,40-,43-,44-,45-,47?/m1/s1
• InChIKey: DFEGOJXSRACSAD-YILZYIAYSA-N
• XLogP: 9.33
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.23
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]oxan-4-yl] 5-phenylpentanoate?

The IUPAC name of [(3R,4R,5S,6R)-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]oxan-4-yl] 5-phenylpentanoate (CID 173389589) is [(3R,4R,5S,6R)-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]oxan-4-yl] 5-phenylpentanoate.

What is the SMILES notation for [(3R,4R,5S,6R)-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]oxan-4-yl] 5-phenylpentanoate?

The canonical SMILES for [(3R,4R,5S,6R)-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]oxan-4-yl] 5-phenylpentanoate is CCCCCCCCCCCCC(OC(=O)CCCCc1ccccc1)C(=O)N[C@H]1C(O[SiH](C)C)O[C@H](COC(C)(C)C)[C@@H](O)[C@@H]1OC(=O)CCCCc1ccccc1.

What is the InChIKey of [(3R,4R,5S,6R)-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]oxan-4-yl] 5-phenylpentanoate?

The InChIKey is DFEGOJXSRACSAD-YILZYIAYSA-N. The full InChI is InChI=1S/C48H77NO9Si/c1-7-8-9-10-11-12-13-14-15-22-33-39(55-41(50)34-25-23-31-37-27-18-16-19-28-37)46(53)49-43-45(57-42(51)35-26-24-32-38-29-20-17-21-30-38)44(52)40(36-54-48(2,3)4)56-47(43)58-59(5)6/h16-21,27-30,39-40,43-45,47,52,59H,7-15,22-26,31-36H2,1-6H3,(H,49,53)/t39?,40-,43-,44-,45-,47?/m1/s1.

What are the key properties of [(3R,4R,5S,6R)-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]oxan-4-yl] 5-phenylpentanoate?

[(3R,4R,5S,6R)-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]oxan-4-yl] 5-phenylpentanoate has a molecular weight of 840.23 g/mol, XLogP of 9.33, 29 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S,6R)-2-dimethylsilyloxy-5-hydroxy-6-[(2-methylpropan-2-yl)oxymethyl]-3-[2-(5-phenylpentanoyloxy)tetradecanoylamino]oxan-4-yl] 5-phenylpentanoate is sourced from PubChem (CID 173389589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).