[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate

C36H59NO5 — CID 144551107

IUPAC[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate
SMILESCCOC(C1CCC2C(CC3C4CCC5C(C)(C)C(OC(=O)C6CCCN6C)CCC56CC46CCC23C)O1)C(C)(C)O
InChIInChI=1S/C36H59NO5/c1-8-40-30(33(4,5)39)26-13-11-23-27(41-26)20-24-22-12-14-28-32(2,3)29(42-31(38)25-10-9-19-37(25)7)15-16-36(28)21-35(22,36)18-17-34(23,24)6/h22-30,39H,8-21H2,1-7H3
InChIKeyXRGOUBLDWRQEBG-UHFFFAOYSA-N
MW585.87 g/mol
LogP6.37
Rot. Bonds6

About [8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate

[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate (PubChem CID 144551107) has the molecular formula C36H59NO5 and a molecular weight of 585.87 g/mol. Its IUPAC name is [8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate
PubChem CID144551107
Molecular FormulaC36H59NO5
Molecular Weight585.87 g/mol
Exact Mass585.44
IUPAC Name[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate
SMILESCCOC(C1CCC2C(CC3C4CCC5C(C)(C)C(OC(=O)C6CCCN6C)CCC56CC46CCC23C)O1)C(C)(C)O
InChIInChI=1S/C36H59NO5/c1-8-40-30(33(4,5)39)26-13-11-23-27(41-26)20-24-22-12-14-28-32(2,3)29(42-31(38)25-10-9-19-37(25)7)15-16-36(28)21-35(22,36)18-17-34(23,24)6/h22-30,39H,8-21H2,1-7H3
InChIKeyXRGOUBLDWRQEBG-UHFFFAOYSA-N
XLogP6.37
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.87
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen
CID 144550974
2-[2-[[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]acetic acid
CID 144550697
1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
CID 144550573
1-ethoxy-1-[(1S,18S)-18-[4-[[1-(2-methoxyethyl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol;molecular hydrogen
CID 144550751
[(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
[(1S,4S,18S)-8-[(1R)-1-carbamoyloxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate
CID 144551662
(2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]-N,N-dimethylpropanamide
CID 89436055
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-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] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate
CID 71287708
[(1R)-1-[(1S,18S,21R)-18-[2-(3-methoxyazetidin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
CID 144550875
(1S)-1-ethoxy-1-[(4S,5R,6R,16R,18S,21R)-18-[4-[(2S)-1-methoxypropan-2-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-methylpropan-2-ol
CID 89436022
[2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen
CID 144550856

Frequently Asked Questions

What is the IUPAC name of [8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate?
The IUPAC name of [8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate (CID 144551107) is [8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for [8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for [8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate is CCOC(C1CCC2C(CC3C4CCC5C(C)(C)C(OC(=O)C6CCCN6C)CCC56CC46CCC23C)O1)C(C)(C)O.
What is the InChIKey of [8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate?
The InChIKey is XRGOUBLDWRQEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59NO5/c1-8-40-30(33(4,5)39)26-13-11-23-27(41-26)20-24-22-12-14-28-32(2,3)29(42-31(38)25-10-9-19-37(25)7)15-16-36(28)21-35(22,36)18-17-34(23,24)6/h22-30,39H,8-21H2,1-7H3.
What are the key properties of [8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate?
[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate has a molecular weight of 585.87 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 144551107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).