[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

C39H61F2N3O6 — CID 123722665

IUPAC[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
SMILESCC(C)C(OC(=O)N1CCC1)C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)N5CCC(F)(F)CC5)CCC45CC35CCC21C
InChIInChI=1S/C39H61F2N3O6/c1-22(2)29(50-33(47)43-16-7-17-43)24-20-23(3)28-30(48-24)31(45)39(42)26-9-8-25-34(4,5)27(49-32(46)44-18-14-38(40,41)15-19-44)10-11-36(25)21-37(26,36)13-12-35(28,39)6/h22-31,45H,7-21,42H2,1-6H3
InChIKeyFEXHVHHOKGSEPH-UHFFFAOYSA-N
MW705.93 g/mol
LogP6.59
Rot. Bonds4

About [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

[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 (PubChem CID 123722665) has the molecular formula C39H61F2N3O6 and a molecular weight of 705.93 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123722665
Molecular FormulaC39H61F2N3O6
Molecular Weight705.93 g/mol
Exact Mass705.45
IUPAC Name[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
SMILESCC(C)C(OC(=O)N1CCC1)C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)N5CCC(F)(F)CC5)CCC45CC35CCC21C
InChIInChI=1S/C39H61F2N3O6/c1-22(2)29(50-33(47)43-16-7-17-43)24-20-23(3)28-30(48-24)31(45)39(42)26-9-8-25-34(4,5)27(49-32(46)44-18-14-38(40,41)15-19-44)10-11-36(25)21-37(26,36)13-12-35(28,39)6/h22-31,45H,7-21,42H2,1-6H3
InChIKeyFEXHVHHOKGSEPH-UHFFFAOYSA-N
XLogP6.59
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.93
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

[(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,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,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
[(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
[(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
[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
[(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
[12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate
CID 123624589
[(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
[1-[12-amino-11-hydroxy-18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
CID 123241582
[12-amino-8-[1-(ethylcarbamoyloxy)-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] N-(azetidin-3-yl)carbamate
CID 123922759
[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)C(OC(=O)N1CCC1)C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)N5CCC(F)(F)CC5)CCC45CC35CCC21C.
What is the InChIKey of [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?
The InChIKey is FEXHVHHOKGSEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61F2N3O6/c1-22(2)29(50-33(47)43-16-7-17-43)24-20-23(3)28-30(48-24)31(45)39(42)26-9-8-25-34(4,5)27(49-32(46)44-18-14-38(40,41)15-19-44)10-11-36(25)21-37(26,36)13-12-35(28,39)6/h22-31,45H,7-21,42H2,1-6H3.
What are the key properties of [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?
[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 has a molecular weight of 705.93 g/mol, XLogP of 6.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123722665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).