tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C57H79NO7Si — CID 135066740

About tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 135066740) has the molecular formula C57H79NO7Si and a molecular weight of 918.35 g/mol. Its IUPAC name is tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 135066740
• Molecular Formula: C57H79NO7Si
• Molecular Weight: 918.35 g/mol
• Exact Mass: 917.56
• IUPAC Name: tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CO[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2C=C[C@@H]3/C=C(C)/C=C/[C@@H](C)[C@H]([C@H](C)[C@@H]4OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]4C)OC(=O)/C=C/C=C(C)\C=C\C3(C)[C@@H]2C1
• InChI: InChI=1S/C57H79NO7Si/c1-38-23-22-28-50(59)62-51(41(4)52-42(5)58(56(12,13)63-52)53(60)64-54(6,7)8)40(3)30-29-39(2)35-43-31-32-47-48(57(43,14)34-33-38)36-44(61-15)37-49(47)65-66(55(9,10)11,45-24-18-16-19-25-45)46-26-20-17-21-27-46/h16-35,40-44,47-49,51-52H,36-37H2,1-15H3/b28-22+,30-29+,34-33+,38-23-,39-35+/t40-,41+,42-,43-,44+,47-,48-,49+,51-,52+,57?/m1/s1
• InChIKey: DYECXGAHNZHZTN-QTNXDUAJSA-N
• XLogP: 11.68
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.35
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 135066740) is tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is CO[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2C=C[C@@H]3/C=C(C)/C=C/[C@@H](C)[C@H]([C@H](C)[C@@H]4OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]4C)OC(=O)/C=C/C=C(C)\C=C\C3(C)[C@@H]2C1.

What is the InChIKey of tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is DYECXGAHNZHZTN-QTNXDUAJSA-N. The full InChI is InChI=1S/C57H79NO7Si/c1-38-23-22-28-50(59)62-51(41(4)52-42(5)58(56(12,13)63-52)53(60)64-54(6,7)8)40(3)30-29-39(2)35-43-31-32-47-48(57(43,14)34-33-38)36-44(61-15)37-49(47)65-66(55(9,10)11,45-24-18-16-19-25-45)46-26-20-17-21-27-46/h16-35,40-44,47-49,51-52H,36-37H2,1-15H3/b28-22+,30-29+,34-33+,38-23-,39-35+/t40-,41+,42-,43-,44+,47-,48-,49+,51-,52+,57?/m1/s1.

What are the key properties of tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 918.35 g/mol, XLogP of 11.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,5S)-5-[(1S)-1-[(1R,2E,4E,6R,7R,10E,12Z,14E,17R,19S,21S,22R)-21-[tert-butyl(diphenyl)silyl]oxy-19-methoxy-3,6,13,16-tetramethyl-9-oxo-8-oxatricyclo[14.8.0.017,22]tetracosa-2,4,10,12,14,23-hexaen-7-yl]ethyl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 135066740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).