[1-[12-amino-18-[4-(furan-2-carbonyl)morpholin-2-yl]oxy-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

C40H60N2O9 — CID 123166053

About [1-[12-amino-18-[4-(furan-2-carbonyl)morpholin-2-yl]oxy-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

[1-[12-amino-18-[4-(furan-2-carbonyl)morpholin-2-yl]oxy-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 123166053) has the molecular formula C40H60N2O9 and a molecular weight of 712.92 g/mol. Its IUPAC name is [1-[12-amino-18-[4-(furan-2-carbonyl)morpholin-2-yl]oxy-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [1-[12-amino-18-[4-(furan-2-carbonyl)morpholin-2-yl]oxy-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
• PubChem CID: 123166053
• Molecular Formula: C40H60N2O9
• Molecular Weight: 712.92 g/mol
• Exact Mass: 712.43
• IUPAC Name: [1-[12-amino-18-[4-(furan-2-carbonyl)morpholin-2-yl]oxy-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
• SMILES: CC(=O)OC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC5CN(C(=O)c6ccco6)CCO5)CCC45CC35CCC21C)C(C)(C)O
• InChI: InChI=1S/C40H60N2O9/c1-22-19-25(33(36(5,6)46)49-23(2)43)50-31-30(22)37(7)14-15-39-21-38(39)13-12-28(35(3,4)26(38)10-11-27(39)40(37,41)32(31)44)51-29-20-42(16-18-48-29)34(45)24-9-8-17-47-24/h8-9,17,22,25-33,44,46H,10-16,18-21,41H2,1-7H3
• InChIKey: VIXGROKBJAULHN-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 153.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.92
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [1-[12-amino-18-[4-(furan-2-carbonyl)morpholin-2-yl]oxy-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (CID 123166053) is [1-[12-amino-18-[4-(furan-2-carbonyl)morpholin-2-yl]oxy-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.

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

The canonical SMILES for [1-[12-amino-18-[4-(furan-2-carbonyl)morpholin-2-yl]oxy-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is CC(=O)OC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC5CN(C(=O)c6ccco6)CCO5)CCC45CC35CCC21C)C(C)(C)O.

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

The InChIKey is VIXGROKBJAULHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2O9/c1-22-19-25(33(36(5,6)46)49-23(2)43)50-31-30(22)37(7)14-15-39-21-38(39)13-12-28(35(3,4)26(38)10-11-27(39)40(37,41)32(31)44)51-29-20-42(16-18-48-29)34(45)24-9-8-17-47-24/h8-9,17,22,25-33,44,46H,10-16,18-21,41H2,1-7H3.

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

[1-[12-amino-18-[4-(furan-2-carbonyl)morpholin-2-yl]oxy-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 712.92 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[12-amino-18-[4-(furan-2-carbonyl)morpholin-2-yl]oxy-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 123166053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).