[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate

C44H76N2O6Si — CID 71287902

About [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate

[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate (PubChem CID 71287902) has the molecular formula C44H76N2O6Si and a molecular weight of 757.19 g/mol. Its IUPAC name is [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate
• PubChem CID: 71287902
• Molecular Formula: C44H76N2O6Si
• Molecular Weight: 757.19 g/mol
• Exact Mass: 756.55
• IUPAC Name: [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate
• SMILES: CC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](OC(=O)N3CCC3)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](O[C@H]3CNCCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
• InChI: InChI=1S/C44H76N2O6Si/c1-11-53(12-2,13-3)52-38-37-35(29(6)25-30(49-37)36(28(4)5)51-39(47)46-22-14-23-46)41(9)19-20-44-27-43(44)18-17-33(50-34-26-45-21-24-48-34)40(7,8)31(43)15-16-32(44)42(38,41)10/h28-38,45H,11-27H2,1-10H3/t29-,30-,31+,32+,33+,34+,35+,36-,37+,38+,41-,42-,43-,44+/m1/s1
• InChIKey: JFVYHAPJHSEBNU-DUHILKMJSA-N
• XLogP: 9.03
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.19
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate (CID 71287902) is [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate.

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

The canonical SMILES for [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate is CC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](OC(=O)N3CCC3)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](O[C@H]3CNCCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C.

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

The InChIKey is JFVYHAPJHSEBNU-DUHILKMJSA-N. The full InChI is InChI=1S/C44H76N2O6Si/c1-11-53(12-2,13-3)52-38-37-35(29(6)25-30(49-37)36(28(4)5)51-39(47)46-22-14-23-46)41(9)19-20-44-27-43(44)18-17-33(50-34-26-45-21-24-48-34)40(7,8)31(43)15-16-32(44)42(38,41)10/h28-38,45H,11-27H2,1-10H3/t29-,30-,31+,32+,33+,34+,35+,36-,37+,38+,41-,42-,43-,44+/m1/s1.

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

[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate has a molecular weight of 757.19 g/mol, XLogP of 9.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate is sourced from PubChem (CID 71287902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).