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

C63H99NO9Si — CID 88607646

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

[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-phenylnonanoate (PubChem CID 88607646) has the molecular formula C63H99NO9Si and a molecular weight of 1042.57 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]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-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-phenylnonanoate
• PubChem CID: 88607646
• Molecular Formula: C63H99NO9Si
• Molecular Weight: 1042.57 g/mol
• Exact Mass: 1041.71
• IUPAC Name: [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-phenylnonanoate
• SMILES: CCCCCCCCCCC[C@@H](CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCc1ccccc1)OC(=O)CCCCCCCCc1ccccc1
• InChI: InChI=1S/C63H99NO9Si/c1-7-8-9-10-11-12-13-20-34-45-54(71-57(66)46-35-21-16-14-18-26-37-51-39-28-23-29-40-51)48-56(65)64-59-61(73-58(67)47-36-22-17-15-19-27-38-52-41-30-24-31-42-52)60(68)55(50-70-74(5,6)63(2,3)4)72-62(59)69-49-53-43-32-25-33-44-53/h23-25,28-33,39-44,54-55,59-62,68H,7-22,26-27,34-38,45-50H2,1-6H3,(H,64,65)/t54-,55+,59+,60+,61+,62+/m0/s1
• InChIKey: JSOHKEFKVXBBEC-BCYCAQFYSA-N
• XLogP: 14.88
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.57
LogP ≤ 5	14.88
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-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]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-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-phenylnonanoate (CID 88607646) is [(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]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-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]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-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-phenylnonanoate is CCCCCCCCCCC[C@@H](CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCc1ccccc1)OC(=O)CCCCCCCCc1ccccc1.

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

The InChIKey is JSOHKEFKVXBBEC-BCYCAQFYSA-N. The full InChI is InChI=1S/C63H99NO9Si/c1-7-8-9-10-11-12-13-20-34-45-54(71-57(66)46-35-21-16-14-18-26-37-51-39-28-23-29-40-51)48-56(65)64-59-61(73-58(67)47-36-22-17-15-19-27-38-52-41-30-24-31-42-52)60(68)55(50-70-74(5,6)63(2,3)4)72-62(59)69-49-53-43-32-25-33-44-53/h23-25,28-33,39-44,54-55,59-62,68H,7-22,26-27,34-38,45-50H2,1-6H3,(H,64,65)/t54-,55+,59+,60+,61+,62+/m0/s1.

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

[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-phenylmethoxy-5-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-phenylnonanoate has a molecular weight of 1042.57 g/mol, XLogP of 14.88, 39 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-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]oxan-4-yl] 9-phenylnonanoate is sourced from PubChem (CID 88607646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).