[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate

C64H93NO9Si — CID 54281383

About [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate

[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate (PubChem CID 54281383) has the molecular formula C64H93NO9Si and a molecular weight of 1048.53 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate
• PubChem CID: 54281383
• Molecular Formula: C64H93NO9Si
• Molecular Weight: 1048.53 g/mol
• Exact Mass: 1047.66
• IUPAC Name: [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](NC(=O)C[C@@H](CCCCCCc2ccccc2)OC(=O)CCCCCCCCc2ccccc2)[C@@H](OC(=O)CCCCCCCCc2ccccc2)[C@@H]1O
• InChI: InChI=1S/C64H93NO9Si/c1-64(2,3)75(4,5)71-50-56-61(69)62(74-59(68)47-33-13-9-7-11-21-35-52-39-25-17-26-40-52)60(63(73-56)70-49-54-43-29-19-30-44-54)65-57(66)48-55(45-31-15-14-22-36-53-41-27-18-28-42-53)72-58(67)46-32-12-8-6-10-20-34-51-37-23-16-24-38-51/h16-19,23-30,37-44,55-56,60-63,69H,6-15,20-22,31-36,45-50H2,1-5H3,(H,65,66)/t55-,56-,60-,61-,62-,63-/m1/s1
• InChIKey: RRACBLYMMIGIKE-BCPYXACLSA-N
• XLogP: 14.15
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.53
LogP ≤ 5	14.15
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 [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate (CID 54281383) is [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](NC(=O)C[C@@H](CCCCCCc2ccccc2)OC(=O)CCCCCCCCc2ccccc2)[C@@H](OC(=O)CCCCCCCCc2ccccc2)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate?

The InChIKey is RRACBLYMMIGIKE-BCPYXACLSA-N. The full InChI is InChI=1S/C64H93NO9Si/c1-64(2,3)75(4,5)71-50-56-61(69)62(74-59(68)47-33-13-9-7-11-21-35-52-39-25-17-26-40-52)60(63(73-56)70-49-54-43-29-19-30-44-54)65-57(66)48-55(45-31-15-14-22-36-53-41-27-18-28-42-53)72-58(67)46-32-12-8-6-10-20-34-51-37-23-16-24-38-51/h16-19,23-30,37-44,55-56,60-63,69H,6-15,20-22,31-36,45-50H2,1-5H3,(H,65,66)/t55-,56-,60-,61-,62-,63-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate?

[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate has a molecular weight of 1048.53 g/mol, XLogP of 14.15, 36 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3R)-9-phenyl-3-(9-phenylnonanoyloxy)nonanoyl]amino]oxan-4-yl] 9-phenylnonanoate is sourced from PubChem (CID 54281383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).