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

C43H67NO5 — CID 123587575

IUPAC1-[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
SMILESCCOC(C1CCC2C(CC3C4CCC5C6(CCCC(OC7CN(Cc8ccccc8)CCO7)C5(C)C)CC4(CCC23C)C6)O1)C(C)(C)O
InChIInChI=1S/C43H67NO5/c1-7-46-38(40(4,5)45)33-17-15-31-34(48-33)24-32-30-16-18-35-39(2,3)36(14-11-19-43(35)27-42(30,28-43)21-20-41(31,32)6)49-37-26-44(22-23-47-37)25-29-12-9-8-10-13-29/h8-10,12-13,30-38,45H,7,11,14-28H2,1-6H3
InChIKeyJLXNUNMDLAKIAJ-UHFFFAOYSA-N
MW678.01 g/mol
LogP8.39
Rot. Bonds8

About 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

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 (PubChem CID 123587575) has the molecular formula C43H67NO5 and a molecular weight of 678.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID123587575
Molecular FormulaC43H67NO5
Molecular Weight678.01 g/mol
Exact Mass677.50
IUPAC Name1-[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
SMILESCCOC(C1CCC2C(CC3C4CCC5C6(CCCC(OC7CN(Cc8ccccc8)CCO7)C5(C)C)CC4(CCC23C)C6)O1)C(C)(C)O
InChIInChI=1S/C43H67NO5/c1-7-46-38(40(4,5)45)33-17-15-31-34(48-33)24-32-30-16-18-35-39(2,3)36(14-11-19-43(35)27-42(30,28-43)21-20-41(31,32)6)49-37-26-44(22-23-47-37)25-29-12-9-8-10-13-29/h8-10,12-13,30-38,45H,7,11,14-28H2,1-6H3
InChIKeyJLXNUNMDLAKIAJ-UHFFFAOYSA-N
XLogP8.39
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.01
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
[2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate
CID 123194933
[(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)-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
[1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 123432954
(1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane
CID 144551329
3-[2-[2-[[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxapentacyclo[14.5.1.01,13.04,12.05,10]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-ol
CID 123181140
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
(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-(1,3-thiazol-5-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 71287634
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(C1CCC2C(CC3C4CCC5C6(CCCC(OC7CN(Cc8ccccc8)CCO7)C5(C)C)CC4(CCC23C)C6)O1)C(C)(C)O.
What is the InChIKey of 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?
The InChIKey is JLXNUNMDLAKIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H67NO5/c1-7-46-38(40(4,5)45)33-17-15-31-34(48-33)24-32-30-16-18-35-39(2,3)36(14-11-19-43(35)27-42(30,28-43)21-20-41(31,32)6)49-37-26-44(22-23-47-37)25-29-12-9-8-10-13-29/h8-10,12-13,30-38,45H,7,11,14-28H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 678.01 g/mol, XLogP of 8.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123587575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).