tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-8-[1-(azetidine-1-carbonyloxy)-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

C49H84N2O8Si — CID 71287897

About tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-8-[1-(azetidine-1-carbonyloxy)-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)-8-[1-(azetidine-1-carbonyloxy)-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 71287897) has the molecular formula C49H84N2O8Si and a molecular weight of 857.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-8-[1-(azetidine-1-carbonyloxy)-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)-8-[1-(azetidine-1-carbonyloxy)-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: 71287897
• Molecular Formula: C49H84N2O8Si
• Molecular Weight: 857.30 g/mol
• Exact Mass: 856.60
• IUPAC Name: tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-8-[1-(azetidine-1-carbonyloxy)-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(OC(=O)N3CCC3)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34CC35CCC(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/C49H84N2O8Si/c1-14-60(15-2,16-3)59-41-40-38(32(6)28-33(55-40)39(31(4)5)57-42(52)50-24-17-25-50)46(12)22-23-49-30-48(49)21-20-36(45(10,11)34(48)18-19-35(49)47(41,46)13)56-37-29-51(26-27-54-37)43(53)58-44(7,8)9/h31-41H,14-30H2,1-13H3/t32-,33-,34+,35+,36?,37+,38+,39?,40+,41+,46-,47-,48?,49+/m1/s1
• InChIKey: IPYOSGWEMPKZEI-IGFXHGQWSA-N
• XLogP: 10.67
• TPSA: 96.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.30
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-8-[1-(azetidine-1-carbonyloxy)-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)-8-[1-(azetidine-1-carbonyloxy)-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 71287897) is tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-8-[1-(azetidine-1-carbonyloxy)-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)-8-[1-(azetidine-1-carbonyloxy)-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)-8-[1-(azetidine-1-carbonyloxy)-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(OC(=O)N3CCC3)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34CC35CCC(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)-8-[1-(azetidine-1-carbonyloxy)-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 IPYOSGWEMPKZEI-IGFXHGQWSA-N. The full InChI is InChI=1S/C49H84N2O8Si/c1-14-60(15-2,16-3)59-41-40-38(32(6)28-33(55-40)39(31(4)5)57-42(52)50-24-17-25-50)46(12)22-23-49-30-48(49)21-20-36(45(10,11)34(48)18-19-35(49)47(41,46)13)56-37-29-51(26-27-54-37)43(53)58-44(7,8)9/h31-41H,14-30H2,1-13H3/t32-,33-,34+,35+,36?,37+,38+,39?,40+,41+,46-,47-,48?,49+/m1/s1.

What are the key properties of tert-butyl (2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-8-[1-(azetidine-1-carbonyloxy)-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)-8-[1-(azetidine-1-carbonyloxy)-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 857.30 g/mol, XLogP of 10.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 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)-8-[1-(azetidine-1-carbonyloxy)-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 71287897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).