[2-hydroxy-1-[11-hydroxy-18-[4-(1H-imidazol-2-ylmethyl)morpholin-2-yl]oxy-6,12,12,17,17-pentamethyl-9-oxapentacyclo[11.9.0.01,21.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate

C40H65N3O7 — CID 123368297

About [2-hydroxy-1-[11-hydroxy-18-[4-(1H-imidazol-2-ylmethyl)morpholin-2-yl]oxy-6,12,12,17,17-pentamethyl-9-oxapentacyclo[11.9.0.01,21.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate

[2-hydroxy-1-[11-hydroxy-18-[4-(1H-imidazol-2-ylmethyl)morpholin-2-yl]oxy-6,12,12,17,17-pentamethyl-9-oxapentacyclo[11.9.0.01,21.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (PubChem CID 123368297) has the molecular formula C40H65N3O7 and a molecular weight of 699.97 g/mol. Its IUPAC name is [2-hydroxy-1-[11-hydroxy-18-[4-(1H-imidazol-2-ylmethyl)morpholin-2-yl]oxy-6,12,12,17,17-pentamethyl-9-oxapentacyclo[11.9.0.01,21.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [2-hydroxy-1-[11-hydroxy-18-[4-(1H-imidazol-2-ylmethyl)morpholin-2-yl]oxy-6,12,12,17,17-pentamethyl-9-oxapentacyclo[11.9.0.01,21.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
• PubChem CID: 123368297
• Molecular Formula: C40H65N3O7
• Molecular Weight: 699.97 g/mol
• Exact Mass: 699.48
• IUPAC Name: [2-hydroxy-1-[11-hydroxy-18-[4-(1H-imidazol-2-ylmethyl)morpholin-2-yl]oxy-6,12,12,17,17-pentamethyl-9-oxapentacyclo[11.9.0.01,21.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
• SMILES: CC(=O)OC(C1CC(C)C2CCCC34CC35CCC(OC3CN(Cc6ncc[nH]6)CCO3)C(C)(C)C5CCC4C(C)(C)C(O)C2O1)C(C)(C)O
• InChI: InChI=1S/C40H65N3O7/c1-24-20-27(35(38(7,8)46)48-25(2)44)49-33-26(24)10-9-14-39-23-40(39)15-13-30(36(3,4)28(40)11-12-29(39)37(5,6)34(33)45)50-32-22-43(18-19-47-32)21-31-41-16-17-42-31/h16-17,24,26-30,32-35,45-46H,9-15,18-23H2,1-8H3,(H,41,42)
• InChIKey: BBWCNWDHLAPJJQ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 126.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.97
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-[11-hydroxy-18-[4-(1H-imidazol-2-ylmethyl)morpholin-2-yl]oxy-6,12,12,17,17-pentamethyl-9-oxapentacyclo[11.9.0.01,21.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

The IUPAC name of [2-hydroxy-1-[11-hydroxy-18-[4-(1H-imidazol-2-ylmethyl)morpholin-2-yl]oxy-6,12,12,17,17-pentamethyl-9-oxapentacyclo[11.9.0.01,21.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate (CID 123368297) is [2-hydroxy-1-[11-hydroxy-18-[4-(1H-imidazol-2-ylmethyl)morpholin-2-yl]oxy-6,12,12,17,17-pentamethyl-9-oxapentacyclo[11.9.0.01,21.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate.

What is the SMILES notation for [2-hydroxy-1-[11-hydroxy-18-[4-(1H-imidazol-2-ylmethyl)morpholin-2-yl]oxy-6,12,12,17,17-pentamethyl-9-oxapentacyclo[11.9.0.01,21.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

The canonical SMILES for [2-hydroxy-1-[11-hydroxy-18-[4-(1H-imidazol-2-ylmethyl)morpholin-2-yl]oxy-6,12,12,17,17-pentamethyl-9-oxapentacyclo[11.9.0.01,21.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is CC(=O)OC(C1CC(C)C2CCCC34CC35CCC(OC3CN(Cc6ncc[nH]6)CCO3)C(C)(C)C5CCC4C(C)(C)C(O)C2O1)C(C)(C)O.

What is the InChIKey of [2-hydroxy-1-[11-hydroxy-18-[4-(1H-imidazol-2-ylmethyl)morpholin-2-yl]oxy-6,12,12,17,17-pentamethyl-9-oxapentacyclo[11.9.0.01,21.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

The InChIKey is BBWCNWDHLAPJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65N3O7/c1-24-20-27(35(38(7,8)46)48-25(2)44)49-33-26(24)10-9-14-39-23-40(39)15-13-30(36(3,4)28(40)11-12-29(39)37(5,6)34(33)45)50-32-22-43(18-19-47-32)21-31-41-16-17-42-31/h16-17,24,26-30,32-35,45-46H,9-15,18-23H2,1-8H3,(H,41,42).

What are the key properties of [2-hydroxy-1-[11-hydroxy-18-[4-(1H-imidazol-2-ylmethyl)morpholin-2-yl]oxy-6,12,12,17,17-pentamethyl-9-oxapentacyclo[11.9.0.01,21.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate?

[2-hydroxy-1-[11-hydroxy-18-[4-(1H-imidazol-2-ylmethyl)morpholin-2-yl]oxy-6,12,12,17,17-pentamethyl-9-oxapentacyclo[11.9.0.01,21.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate has a molecular weight of 699.97 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-1-[11-hydroxy-18-[4-(1H-imidazol-2-ylmethyl)morpholin-2-yl]oxy-6,12,12,17,17-pentamethyl-9-oxapentacyclo[11.9.0.01,21.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 123368297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).