8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one

C30H49NO4 — CID 144551399

IUPAC8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one
SMILESCCOC(C1CCC2C(CC3C4CCC5C(C)(C)NC(=O)CCC56CC46CCC23C)O1)C(C)(C)O
InChIInChI=1S/C30H49NO4/c1-7-34-25(27(4,5)33)21-10-8-19-22(35-21)16-20-18-9-11-23-26(2,3)31-24(32)12-13-30(23)17-29(18,30)15-14-28(19,20)6/h18-23,25,33H,7-17H2,1-6H3,(H,31,32)
InChIKeyZNPWZDIFGQZYDB-UHFFFAOYSA-N
MW487.73 g/mol
LogP5.24
Rot. Bonds4

About 8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one

8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one (PubChem CID 144551399) has the molecular formula C30H49NO4 and a molecular weight of 487.73 g/mol. Its IUPAC name is 8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one.

Molecular Properties

Compound Name8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one
PubChem CID144551399
Molecular FormulaC30H49NO4
Molecular Weight487.73 g/mol
Exact Mass487.37
IUPAC Name8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one
SMILESCCOC(C1CCC2C(CC3C4CCC5C(C)(C)NC(=O)CCC56CC46CCC23C)O1)C(C)(C)O
InChIInChI=1S/C30H49NO4/c1-7-34-25(27(4,5)33)21-10-8-19-22(35-21)16-20-18-9-11-23-26(2,3)31-24(32)12-13-30(23)17-29(18,30)15-14-28(19,20)6/h18-23,25,33H,7-17H2,1-6H3,(H,31,32)
InChIKeyZNPWZDIFGQZYDB-UHFFFAOYSA-N
XLogP5.24
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one with MolForge

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Related Compounds

[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
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
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
1-[18-[4-(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]-1-ethoxy-2-methylpropan-2-ol;methane
CID 144550721
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)-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)-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
(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)-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
1-[18-(4-benzylmorpholin-2-yl)oxy-4,17,17-trimethyl-9-oxahexacyclo[20.1.1.01,13.04,12.05,10.016,22]tetracosan-8-yl]-1-ethoxy-2-methylpropan-2-ol
CID 123587575
(1S)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propane-1,2-diol
CID 144551558

Frequently Asked Questions

What is the IUPAC name of 8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one?
The IUPAC name of 8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one (CID 144551399) is 8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one.
What is the SMILES notation for 8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one?
The canonical SMILES for 8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one is CCOC(C1CCC2C(CC3C4CCC5C(C)(C)NC(=O)CCC56CC46CCC23C)O1)C(C)(C)O.
What is the InChIKey of 8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one?
The InChIKey is ZNPWZDIFGQZYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO4/c1-7-34-25(27(4,5)33)21-10-8-19-22(35-21)16-20-18-9-11-23-26(2,3)31-24(32)12-13-30(23)17-29(18,30)15-14-28(19,20)6/h18-23,25,33H,7-17H2,1-6H3,(H,31,32).
What are the key properties of 8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one?
8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one has a molecular weight of 487.73 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxa-18-azahexacyclo[11.10.0.01,22.04,12.05,10.016,22]tricosan-19-one is sourced from PubChem (CID 144551399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).