[8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate

C41H64F3N3O6 — CID 123891612

IUPAC[8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)C(OC(=O)N1CCC1)C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC(=O)N5CCNC(C(F)(F)F)C5)CCC45C(C)C35CCC21C
InChIInChI=1S/C41H64F3N3O6/c1-22(2)31(53-34(49)46-17-9-18-46)25-20-23(3)30-32(51-25)33(48)38(8)27-11-10-26-36(5,6)29(52-35(50)47-19-16-45-28(21-47)41(42,43)44)12-13-39(26)24(4)40(27,39)15-14-37(30,38)7/h22-33,45,48H,9-21H2,1-8H3
InChIKeyGLZIIFVUXYTOJM-UHFFFAOYSA-N
MW751.97 g/mol
LogP7.25
Rot. Bonds4

About [8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate

[8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 123891612) has the molecular formula C41H64F3N3O6 and a molecular weight of 751.97 g/mol. Its IUPAC name is [8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID123891612
Molecular FormulaC41H64F3N3O6
Molecular Weight751.97 g/mol
Exact Mass751.47
IUPAC Name[8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)C(OC(=O)N1CCC1)C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC(=O)N5CCNC(C(F)(F)F)C5)CCC45C(C)C35CCC21C
InChIInChI=1S/C41H64F3N3O6/c1-22(2)31(53-34(49)46-17-9-18-46)25-20-23(3)30-32(51-25)33(48)38(8)27-11-10-26-36(5,6)29(52-35(50)47-19-16-45-28(21-47)41(42,43)44)12-13-39(26)24(4)40(27,39)15-14-37(30,38)7/h22-33,45,48H,9-21H2,1-8H3
InChIKeyGLZIIFVUXYTOJM-UHFFFAOYSA-N
XLogP7.25
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.97
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate
CID 58469107
[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-carbamoyloxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate
CID 58469652
[(1S,4R,5R,6R,11R,12S,16R,18S)-8-[(1R)-1-carbamoyloxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate
CID 89434699
[8-[1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate
CID 76796402
[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-propylpiperazine-1-carboxylate
CID 71288868
[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[[(3R)-2-oxopiperidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
CID 71456003
[12-amino-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4,4-difluoropiperidine-1-carboxylate
CID 123722665
[1-[(5R,6R,10R,11R,12S,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
CID 163732400
[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate
CID 163537391
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 71288871
[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,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]-2-methylpropyl] azetidine-1-carboxylate
CID 71461434
[(1S,4R,5R,6R,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate
CID 89436285

Frequently Asked Questions

What is the IUPAC name of [8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of [8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate (CID 123891612) is [8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for [8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for [8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate is CC(C)C(OC(=O)N1CCC1)C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC(=O)N5CCNC(C(F)(F)F)C5)CCC45C(C)C35CCC21C.
What is the InChIKey of [8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is GLZIIFVUXYTOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64F3N3O6/c1-22(2)31(53-34(49)46-17-9-18-46)25-20-23(3)30-32(51-25)33(48)38(8)27-11-10-26-36(5,6)29(52-35(50)47-19-16-45-28(21-47)41(42,43)44)12-13-39(26)24(4)40(27,39)15-14-37(30,38)7/h22-33,45,48H,9-21H2,1-8H3.
What are the key properties of [8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate?
[8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 751.97 g/mol, XLogP of 7.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 123891612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).