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

C41H70N2O5 — CID 144550652

IUPAC1-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
SMILESCCOC(C1CCC2C(CC3C4CCC5C(C)(C)C(OC6CN(CC7CN(CC)C7)CCO6)CCC56C(C)C46CCC23C)O1)C(C)(C)O
InChIInChI=1S/C41H70N2O5/c1-9-42-22-27(23-42)24-43-19-20-46-35(25-43)48-34-15-16-41-26(3)40(41)18-17-39(8)29-11-13-31(36(45-10-2)38(6,7)44)47-32(29)21-30(39)28(40)12-14-33(41)37(34,4)5/h26-36,44H,9-25H2,1-8H3
InChIKeyPKERRUJEAJJSMI-UHFFFAOYSA-N
MW671.02 g/mol
LogP6.61
Rot. Bonds9

About 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

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 (PubChem CID 144550652) has the molecular formula C41H70N2O5 and a molecular weight of 671.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID144550652
Molecular FormulaC41H70N2O5
Molecular Weight671.02 g/mol
Exact Mass670.53
IUPAC Name1-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
SMILESCCOC(C1CCC2C(CC3C4CCC5C(C)(C)C(OC6CN(CC7CN(CC)C7)CCO6)CCC56C(C)C46CCC23C)O1)C(C)(C)O
InChIInChI=1S/C41H70N2O5/c1-9-42-22-27(23-42)24-43-19-20-46-35(25-43)48-34-15-16-41-26(3)40(41)18-17-39(8)29-11-13-31(36(45-10-2)38(6,7)44)47-32(29)21-30(39)28(40)12-14-33(41)37(34,4)5/h26-36,44H,9-25H2,1-8H3
InChIKeyPKERRUJEAJJSMI-UHFFFAOYSA-N
XLogP6.61
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.02
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

[(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
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
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
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-[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
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
[(1R)-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate
CID 144551059
(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
(4R,5R,6R,11R,12S,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-18-[(2S)-4-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 71290175
(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-propylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 71288683
(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-18-[(2S)-4-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 71290486

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(C1CCC2C(CC3C4CCC5C(C)(C)C(OC6CN(CC7CN(CC)C7)CCO6)CCC56C(C)C46CCC23C)O1)C(C)(C)O.
What is the InChIKey of 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?
The InChIKey is PKERRUJEAJJSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H70N2O5/c1-9-42-22-27(23-42)24-43-19-20-46-35(25-43)48-34-15-16-41-26(3)40(41)18-17-39(8)29-11-13-31(36(45-10-2)38(6,7)44)47-32(29)21-30(39)28(40)12-14-33(41)37(34,4)5/h26-36,44H,9-25H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 671.02 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144550652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).