1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide

C37H59F3N2O7S — CID 58469716

About 1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide

1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 58469716) has the molecular formula C37H59F3N2O7S and a molecular weight of 732.95 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide
• PubChem CID: 58469716
• Molecular Formula: C37H59F3N2O7S
• Molecular Weight: 732.95 g/mol
• Exact Mass: 732.40
• IUPAC Name: 1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide
• SMILES: CC(C)C(=O)N1CCO[C@@H](OC2CC[C@]34C[C@]35CC[C@]3(C)C6C(C)CC(CN(C)S(=O)(=O)C(F)(F)F)OC6[C@H](O)[C@@]3(C)C5CC[C@H]4C2(C)C)C1
• InChI: InChI=1S/C37H59F3N2O7S/c1-21(2)31(44)42-15-16-47-27(19-42)49-26-11-12-35-20-36(35)14-13-33(6)28-22(3)17-23(18-41(8)50(45,46)37(38,39)40)48-29(28)30(43)34(33,7)25(36)10-9-24(35)32(26,4)5/h21-30,43H,9-20H2,1-8H3/t22?,23?,24-,25?,26?,27-,28?,29?,30-,33+,34+,35+,36-/m0/s1
• InChIKey: QTIQYCNRZGJSKD-FYLILWDXSA-N
• XLogP: 5.81
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.95
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide (CID 58469716) is 1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide is CC(C)C(=O)N1CCO[C@@H](OC2CC[C@]34C[C@]35CC[C@]3(C)C6C(C)CC(CN(C)S(=O)(=O)C(F)(F)F)OC6[C@H](O)[C@@]3(C)C5CC[C@H]4C2(C)C)C1.

What is the InChIKey of 1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide?

The InChIKey is QTIQYCNRZGJSKD-FYLILWDXSA-N. The full InChI is InChI=1S/C37H59F3N2O7S/c1-21(2)31(44)42-15-16-47-27(19-42)49-26-11-12-35-20-36(35)14-13-33(6)28-22(3)17-23(18-41(8)50(45,46)37(38,39)40)48-29(28)30(43)34(33,7)25(36)10-9-24(35)32(26,4)5/h21-30,43H,9-20H2,1-8H3/t22?,23?,24-,25?,26?,27-,28?,29?,30-,33+,34+,35+,36-/m0/s1.

What are the key properties of 1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide?

1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 732.95 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[[(1S,4R,6R,11R,12S,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58469716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).