[8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate

C39H57NO6 — CID 123296866

IUPAC[8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate
SMILESCCC1CC(C(OC(C)=O)C(C)(C)O)OC2CC3C4CCC5C(C)(C)C(OC(=O)c6cccnc6)CCC56C(C)C46CCC3(C)C12
InChIInChI=1S/C39H57NO6/c1-9-24-19-29(33(36(6,7)43)44-23(3)41)45-28-20-27-26-12-13-30-35(4,5)31(46-34(42)25-11-10-18-40-21-25)14-15-39(30)22(2)38(26,39)17-16-37(27,8)32(24)28/h10-11,18,21-22,24,26-33,43H,9,12-17,19-20H2,1-8H3
InChIKeyNKHABPKIYRMXQJ-UHFFFAOYSA-N
MW635.89 g/mol
LogP7.40
Rot. Bonds6

About [8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate

[8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate (PubChem CID 123296866) has the molecular formula C39H57NO6 and a molecular weight of 635.89 g/mol. Its IUPAC name is [8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate
PubChem CID123296866
Molecular FormulaC39H57NO6
Molecular Weight635.89 g/mol
Exact Mass635.42
IUPAC Name[8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate
SMILESCCC1CC(C(OC(C)=O)C(C)(C)O)OC2CC3C4CCC5C(C)(C)C(OC(=O)c6cccnc6)CCC56C(C)C46CCC3(C)C12
InChIInChI=1S/C39H57NO6/c1-9-24-19-29(33(36(6,7)43)44-23(3)41)45-28-20-27-26-12-13-30-35(4,5)31(46-34(42)25-11-10-18-40-21-25)14-15-39(30)22(2)38(26,39)17-16-37(27,8)32(24)28/h10-11,18,21-22,24,26-33,43H,9,12-17,19-20H2,1-8H3
InChIKeyNKHABPKIYRMXQJ-UHFFFAOYSA-N
XLogP7.40
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.89
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-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,10S,11R,12S,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-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] pyridine-3-carboxylate
CID 58469408
acetylene;[(1R)-2-hydroxy-2-methyl-1-[(1R,4S,6R,8R,10S,13S,18S,22R)-4,6,22-trimethyl-18-nitroso-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 143678202
[(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144550846
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-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] benzoate
CID 58468846
[2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550824
[1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144551041
[3-acetyloxy-15-[2-acetyloxy-5-(1-acetyloxy-2-hydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] benzoate
CID 163044009
[(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate
CID 147077665
1-ethoxy-1-[18-[4-[(1-ethylazetidin-3-yl)methyl]morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
CID 144550652
1-ethoxy-2-methyl-1-[(22S)-4,17,17,22-tetramethyl-18-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;methanol
CID 144550523
[(1S)-2-hydroxy-2-methyl-1-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550618
[(1S)-1-[(1S,4S,5R,18S)-18-[(4R)-4,5-dihydroxyoxan-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144550611

Frequently Asked Questions

What is the IUPAC name of [8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate?
The IUPAC name of [8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate (CID 123296866) is [8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate.
What is the SMILES notation for [8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate?
The canonical SMILES for [8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate is CCC1CC(C(OC(C)=O)C(C)(C)O)OC2CC3C4CCC5C(C)(C)C(OC(=O)c6cccnc6)CCC56C(C)C46CCC3(C)C12.
What is the InChIKey of [8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate?
The InChIKey is NKHABPKIYRMXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57NO6/c1-9-24-19-29(33(36(6,7)43)44-23(3)41)45-28-20-27-26-12-13-30-35(4,5)31(46-34(42)25-11-10-18-40-21-25)14-15-39(30)22(2)38(26,39)17-16-37(27,8)32(24)28/h10-11,18,21-22,24,26-33,43H,9,12-17,19-20H2,1-8H3.
What are the key properties of [8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate?
[8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate has a molecular weight of 635.89 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate is sourced from PubChem (CID 123296866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).