tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate

C47H81NO9Si — CID 71287892

About tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate

tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate (PubChem CID 71287892) has the molecular formula C47H81NO9Si and a molecular weight of 832.25 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate
• PubChem CID: 71287892
• Molecular Formula: C47H81NO9Si
• Molecular Weight: 832.25 g/mol
• Exact Mass: 831.57
• IUPAC Name: tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate
• SMILES: CC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](OC(C)=O)C(C)(C)O)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34CC35CC[C@H](O[C@H]3CN(C(=O)OC(C)(C)C)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
• InChI: InChI=1S/C47H81NO9Si/c1-15-58(16-2,17-3)57-39-37-36(29(4)26-31(54-37)38(43(11,12)51)53-30(5)49)44(13)22-23-47-28-46(47)21-20-34(42(9,10)32(46)18-19-33(47)45(39,44)14)55-35-27-48(24-25-52-35)40(50)56-41(6,7)8/h29,31-39,51H,15-28H2,1-14H3/t29-,31-,32+,33+,34+,35+,36+,37+,38+,39+,44-,45-,46?,47+/m1/s1
• InChIKey: ONUCZIICCIPFMM-PUSSJLQOSA-N
• XLogP: 9.51
• TPSA: 112.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.25
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate (CID 71287892) is tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate is CC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](OC(C)=O)C(C)(C)O)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34CC35CC[C@H](O[C@H]3CN(C(=O)OC(C)(C)C)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C.

What is the InChIKey of tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate?

The InChIKey is ONUCZIICCIPFMM-PUSSJLQOSA-N. The full InChI is InChI=1S/C47H81NO9Si/c1-15-58(16-2,17-3)57-39-37-36(29(4)26-31(54-37)38(43(11,12)51)53-30(5)49)44(13)22-23-47-28-46(47)21-20-34(42(9,10)32(46)18-19-33(47)45(39,44)14)55-35-27-48(24-25-52-35)40(50)56-41(6,7)8/h29,31-39,51H,15-28H2,1-14H3/t29-,31-,32+,33+,34+,35+,36+,37+,38+,39+,44-,45-,46?,47+/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate?

tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate has a molecular weight of 832.25 g/mol, XLogP of 9.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholine-4-carboxylate is sourced from PubChem (CID 71287892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).