[1-[12-amino-11-hydroxy-18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate

C43H72N4O7 — CID 123241582

About [1-[12-amino-11-hydroxy-18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate

[1-[12-amino-11-hydroxy-18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate (PubChem CID 123241582) has the molecular formula C43H72N4O7 and a molecular weight of 757.07 g/mol. Its IUPAC name is [1-[12-amino-11-hydroxy-18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[12-amino-11-hydroxy-18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
• PubChem CID: 123241582
• Molecular Formula: C43H72N4O7
• Molecular Weight: 757.07 g/mol
• Exact Mass: 756.54
• IUPAC Name: [1-[12-amino-11-hydroxy-18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
• SMILES: COCCN1CC(N2CCOC(OC3CCC45CC46CCC4(C)C7C(C)CC(C(OC(=O)N8CCC8)C(C)C)OC7C(O)C4(N)C6CCC5C3(C)C)C2)C1
• InChI: InChI=1S/C43H72N4O7/c1-26(2)35(54-38(49)46-15-8-16-46)29-21-27(3)34-36(52-29)37(48)43(44)31-10-9-30-39(4,5)32(11-12-41(30)25-42(31,41)14-13-40(34,43)6)53-33-24-47(18-20-51-33)28-22-45(23-28)17-19-50-7/h26-37,48H,8-25,44H2,1-7H3
• InChIKey: DYBRQZHODIAYNW-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 119.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.07
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[12-amino-11-hydroxy-18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?

The IUPAC name of [1-[12-amino-11-hydroxy-18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate (CID 123241582) is [1-[12-amino-11-hydroxy-18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate.

What is the SMILES notation for [1-[12-amino-11-hydroxy-18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?

The canonical SMILES for [1-[12-amino-11-hydroxy-18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate is COCCN1CC(N2CCOC(OC3CCC45CC46CCC4(C)C7C(C)CC(C(OC(=O)N8CCC8)C(C)C)OC7C(O)C4(N)C6CCC5C3(C)C)C2)C1.

What is the InChIKey of [1-[12-amino-11-hydroxy-18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?

The InChIKey is DYBRQZHODIAYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H72N4O7/c1-26(2)35(54-38(49)46-15-8-16-46)29-21-27(3)34-36(52-29)37(48)43(44)31-10-9-30-39(4,5)32(11-12-41(30)25-42(31,41)14-13-40(34,43)6)53-33-24-47(18-20-51-33)28-22-45(23-28)17-19-50-7/h26-37,48H,8-25,44H2,1-7H3.

What are the key properties of [1-[12-amino-11-hydroxy-18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?

[1-[12-amino-11-hydroxy-18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate has a molecular weight of 757.07 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[12-amino-11-hydroxy-18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate is sourced from PubChem (CID 123241582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).