8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

C38H64N2O6 — CID 123799118

About 8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (PubChem CID 123799118) has the molecular formula C38H64N2O6 and a molecular weight of 644.94 g/mol. Its IUPAC name is 8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.

Molecular Properties

• Compound Name: 8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
• PubChem CID: 123799118
• Molecular Formula: C38H64N2O6
• Molecular Weight: 644.94 g/mol
• Exact Mass: 644.48
• IUPAC Name: 8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
• SMILES: CNC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(C6COC6)CCO5)CCC45CC35CCC21C)C(C)(C)O
• InChI: InChI=1S/C38H64N2O6/c1-22-17-24(31(39-8)34(4,5)42)45-30-29(22)35(6)13-14-38-21-37(38)12-11-27(46-28-18-40(15-16-44-28)23-19-43-20-23)33(2,3)25(37)9-10-26(38)36(35,7)32(30)41/h22-32,39,41-42H,9-21H2,1-8H3
• InChIKey: VNVNQSJWTXFAHA-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 92.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.94
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The IUPAC name of 8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (CID 123799118) is 8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.

What is the SMILES notation for 8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The canonical SMILES for 8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol is CNC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(C6COC6)CCO5)CCC45CC35CCC21C)C(C)(C)O.

What is the InChIKey of 8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The InChIKey is VNVNQSJWTXFAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64N2O6/c1-22-17-24(31(39-8)34(4,5)42)45-30-29(22)35(6)13-14-38-21-37(38)12-11-27(46-28-18-40(15-16-44-28)23-19-43-20-23)33(2,3)25(37)9-10-26(38)36(35,7)32(30)41/h22-32,39,41-42H,9-21H2,1-8H3.

What are the key properties of 8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol has a molecular weight of 644.94 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-hydroxy-2-methyl-1-(methylamino)propyl]-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol is sourced from PubChem (CID 123799118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).