1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(pyridine-2-carboximidoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol

C40H61N3O6 — CID 123629821

About 1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(pyridine-2-carboximidoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol

1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(pyridine-2-carboximidoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol (PubChem CID 123629821) has the molecular formula C40H61N3O6 and a molecular weight of 679.94 g/mol. Its IUPAC name is 1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(pyridine-2-carboximidoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol.

Molecular Properties

• Compound Name: 1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(pyridine-2-carboximidoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
• PubChem CID: 123629821
• Molecular Formula: C40H61N3O6
• Molecular Weight: 679.94 g/mol
• Exact Mass: 679.46
• IUPAC Name: 1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(pyridine-2-carboximidoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol
• SMILES: [H]/N=C(\c1ccccn1)N1CCOC(OC2CCC34CC35CCC3(C)C6C(C)CC(C(O)C(C)(C)O)OC6C(O)C3(C)C5CCC4C2(C)C)C1
• InChI: InChI=1S/C40H61N3O6/c1-23-20-25(32(44)36(4,5)46)48-31-30(23)37(6)15-16-40-22-39(40)14-13-28(35(2,3)26(39)11-12-27(40)38(37,7)33(31)45)49-29-21-43(18-19-47-29)34(41)24-10-8-9-17-42-24/h8-10,17,23,25-33,41,44-46H,11-16,18-22H2,1-7H3/b41-34+
• InChIKey: UOIZVEQHLLXEHE-MYGQCYSGSA-N
• XLogP: 5.40
• TPSA: 128.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.94
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(pyridine-2-carboximidoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol?

The IUPAC name of 1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(pyridine-2-carboximidoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol (CID 123629821) is 1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(pyridine-2-carboximidoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol.

What is the SMILES notation for 1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(pyridine-2-carboximidoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol?

The canonical SMILES for 1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(pyridine-2-carboximidoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol is [H]/N=C(\c1ccccn1)N1CCOC(OC2CCC34CC35CCC3(C)C6C(C)CC(C(O)C(C)(C)O)OC6C(O)C3(C)C5CCC4C2(C)C)C1.

What is the InChIKey of 1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(pyridine-2-carboximidoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol?

The InChIKey is UOIZVEQHLLXEHE-MYGQCYSGSA-N. The full InChI is InChI=1S/C40H61N3O6/c1-23-20-25(32(44)36(4,5)46)48-31-30(23)37(6)15-16-40-22-39(40)14-13-28(35(2,3)26(39)11-12-27(40)38(37,7)33(31)45)49-29-21-43(18-19-47-29)34(41)24-10-8-9-17-42-24/h8-10,17,23,25-33,41,44-46H,11-16,18-22H2,1-7H3/b41-34+.

What are the key properties of 1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(pyridine-2-carboximidoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol?

1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(pyridine-2-carboximidoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol has a molecular weight of 679.94 g/mol, XLogP of 5.40, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(pyridine-2-carboximidoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropane-1,2-diol is sourced from PubChem (CID 123629821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).