[2,2,2-trifluoro-1-[[(1S,4R,5R,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]methylamino]ethyl] formate

C38H59F3N2O7 — CID 58469429

About [2,2,2-trifluoro-1-[[(1S,4R,5R,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]methylamino]ethyl] formate

[2,2,2-trifluoro-1-[[(1S,4R,5R,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]methylamino]ethyl] formate (PubChem CID 58469429) has the molecular formula C38H59F3N2O7 and a molecular weight of 712.89 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-[[(1S,4R,5R,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]methylamino]ethyl] formate.

Molecular Properties

• Compound Name: [2,2,2-trifluoro-1-[[(1S,4R,5R,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]methylamino]ethyl] formate
• PubChem CID: 58469429
• Molecular Formula: C38H59F3N2O7
• Molecular Weight: 712.89 g/mol
• Exact Mass: 712.43
• IUPAC Name: [2,2,2-trifluoro-1-[[(1S,4R,5R,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]methylamino]ethyl] formate
• SMILES: CC(C)C(=O)N1CCO[C@@H](OC2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]6C(OC(CNC(OC=O)C(F)(F)F)C[C@H]6C)[C@H](O)[C@@]3(C)C5CC[C@H]4C2(C)C)C1
• InChI: InChI=1S/C38H59F3N2O7/c1-21(2)31(46)43-14-15-47-27(18-43)50-26-10-11-36-19-37(36)13-12-34(6)28-22(3)16-23(17-42-32(48-20-44)38(39,40)41)49-29(28)30(45)35(34,7)25(37)9-8-24(36)33(26,4)5/h20-30,32,42,45H,8-19H2,1-7H3/t22-,23?,24+,25?,26?,27+,28+,29?,30+,32?,34-,35-,36-,37+/m1/s1
• InChIKey: AUZAGTYKBHWLNW-JCXJLNJPSA-N
• XLogP: 5.68
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.89
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-[[(1S,4R,5R,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]methylamino]ethyl] formate?

The IUPAC name of [2,2,2-trifluoro-1-[[(1S,4R,5R,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]methylamino]ethyl] formate (CID 58469429) is [2,2,2-trifluoro-1-[[(1S,4R,5R,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]methylamino]ethyl] formate.

What is the SMILES notation for [2,2,2-trifluoro-1-[[(1S,4R,5R,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]methylamino]ethyl] formate?

The canonical SMILES for [2,2,2-trifluoro-1-[[(1S,4R,5R,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]methylamino]ethyl] formate is CC(C)C(=O)N1CCO[C@@H](OC2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]6C(OC(CNC(OC=O)C(F)(F)F)C[C@H]6C)[C@H](O)[C@@]3(C)C5CC[C@H]4C2(C)C)C1.

What is the InChIKey of [2,2,2-trifluoro-1-[[(1S,4R,5R,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]methylamino]ethyl] formate?

The InChIKey is AUZAGTYKBHWLNW-JCXJLNJPSA-N. The full InChI is InChI=1S/C38H59F3N2O7/c1-21(2)31(46)43-14-15-47-27(18-43)50-26-10-11-36-19-37(36)13-12-34(6)28-22(3)16-23(17-42-32(48-20-44)38(39,40)41)49-29(28)30(45)35(34,7)25(37)9-8-24(36)33(26,4)5/h20-30,32,42,45H,8-19H2,1-7H3/t22-,23?,24+,25?,26?,27+,28+,29?,30+,32?,34-,35-,36-,37+/m1/s1.

What are the key properties of [2,2,2-trifluoro-1-[[(1S,4R,5R,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]methylamino]ethyl] formate?

[2,2,2-trifluoro-1-[[(1S,4R,5R,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]methylamino]ethyl] formate has a molecular weight of 712.89 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2,2-trifluoro-1-[[(1S,4R,5R,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]methylamino]ethyl] formate is sourced from PubChem (CID 58469429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).