[(1R)-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate

C43H69N3O6 — CID 144551059

About [(1R)-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-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,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate (PubChem CID 144551059) has the molecular formula C43H69N3O6 and a molecular weight of 724.04 g/mol. Its IUPAC name is [(1R)-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-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,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate
• PubChem CID: 144551059
• Molecular Formula: C43H69N3O6
• Molecular Weight: 724.04 g/mol
• Exact Mass: 723.52
• IUPAC Name: [(1R)-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate
• SMILES: CC(C)[C@@H](OC(=O)N1CCC1)C1CCC2C(CC3C4CCC5C(C)(C)[C@@H](OC6CN(CC7CN(C8COC8)C7)CCO6)CCC56C[C@@]46CCC23C)O1
• InChI: InChI=1S/C43H69N3O6/c1-27(2)38(52-39(47)45-15-6-16-45)33-9-7-31-34(50-33)19-32-30-8-10-35-40(3,4)36(11-12-43(35)26-42(30,43)14-13-41(31,32)5)51-37-23-44(17-18-49-37)20-28-21-46(22-28)29-24-48-25-29/h27-38H,6-26H2,1-5H3/t30?,31?,32?,33?,34?,35?,36-,37?,38+,41?,42-,43?/m0/s1
• InChIKey: RYWLLGZVUZAKTD-UESQBKICSA-N
• XLogP: 6.43
• TPSA: 72.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.04
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-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,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate (CID 144551059) is [(1R)-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-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,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-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,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate is CC(C)[C@@H](OC(=O)N1CCC1)C1CCC2C(CC3C4CCC5C(C)(C)[C@@H](OC6CN(CC7CN(C8COC8)C7)CCO6)CCC56C[C@@]46CCC23C)O1.

What is the InChIKey of [(1R)-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate?

The InChIKey is RYWLLGZVUZAKTD-UESQBKICSA-N. The full InChI is InChI=1S/C43H69N3O6/c1-27(2)38(52-39(47)45-15-6-16-45)33-9-7-31-34(50-33)19-32-30-8-10-35-40(3,4)36(11-12-43(35)26-42(30,43)14-13-41(31,32)5)51-37-23-44(17-18-49-37)20-28-21-46(22-28)29-24-48-25-29/h27-38H,6-26H2,1-5H3/t30?,31?,32?,33?,34?,35?,36-,37?,38+,41?,42-,43?/m0/s1.

What are the key properties of [(1R)-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-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,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-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 724.04 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-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 144551059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).