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

C45H73N3O6 — CID 144551056

About [(1R)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]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,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]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 144551056) has the molecular formula C45H73N3O6 and a molecular weight of 752.09 g/mol. Its IUPAC name is [(1R)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]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,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]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: 144551056
• Molecular Formula: C45H73N3O6
• Molecular Weight: 752.09 g/mol
• Exact Mass: 751.55
• IUPAC Name: [(1R)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]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(C(C)(C)C7CN(C8COC8)C7)CCO6)CC[C@@]56C[C@@]46CC[C@]23C)O1
• InChI: InChI=1S/C45H73N3O6/c1-28(2)39(54-40(49)46-17-8-18-46)34-11-9-32-35(52-34)21-33-31-10-12-36-41(3,4)37(13-14-45(36)27-44(31,45)16-15-43(32,33)7)53-38-24-48(19-20-51-38)42(5,6)29-22-47(23-29)30-25-50-26-30/h28-39H,8-27H2,1-7H3/t31?,32?,33?,34?,35?,36?,37-,38?,39+,43+,44-,45+/m0/s1
• InChIKey: DIRVKUYVBPAWCT-AHFXPTMWSA-N
• XLogP: 7.21
• TPSA: 72.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.09
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]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,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]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 144551056) is [(1R)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]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,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]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,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]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(C(C)(C)C7CN(C8COC8)C7)CCO6)CC[C@@]56C[C@@]46CC[C@]23C)O1.

What is the InChIKey of [(1R)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]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 DIRVKUYVBPAWCT-AHFXPTMWSA-N. The full InChI is InChI=1S/C45H73N3O6/c1-28(2)39(54-40(49)46-17-8-18-46)34-11-9-32-35(52-34)21-33-31-10-12-36-41(3,4)37(13-14-45(36)27-44(31,45)16-15-43(32,33)7)53-38-24-48(19-20-51-38)42(5,6)29-22-47(23-29)30-25-50-26-30/h28-39H,8-27H2,1-7H3/t31?,32?,33?,34?,35?,36?,37-,38?,39+,43+,44-,45+/m0/s1.

What are the key properties of [(1R)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]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,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]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 752.09 g/mol, XLogP of 7.21, 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,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]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 144551056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).