12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

C42H73N3O6 — CID 123281224

IUPAC12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
SMILESCCOC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC5CN(C(C)CN6CCC6)CCO5)CCC45C(C)C35CCC21C)C(C)(C)O
InChIInChI=1S/C42H73N3O6/c1-10-48-36(38(7,8)47)28-22-25(2)33-34(50-28)35(46)42(43)30-13-12-29-37(5,6)31(14-15-40(29)27(4)41(30,40)17-16-39(33,42)9)51-32-24-45(20-21-49-32)26(3)23-44-18-11-19-44/h25-36,46-47H,10-24,43H2,1-9H3
InChIKeyQSQDWUAWIBRDSW-UHFFFAOYSA-N
MW716.06 g/mol
LogP5.05
Rot. Bonds9

About 12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (PubChem CID 123281224) has the molecular formula C42H73N3O6 and a molecular weight of 716.06 g/mol. Its IUPAC name is 12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.

Molecular Properties

Compound Name12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
PubChem CID123281224
Molecular FormulaC42H73N3O6
Molecular Weight716.06 g/mol
Exact Mass715.55
IUPAC Name12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
SMILESCCOC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC5CN(C(C)CN6CCC6)CCO5)CCC45C(C)C35CCC21C)C(C)(C)O
InChIInChI=1S/C42H73N3O6/c1-10-48-36(38(7,8)47)28-22-25(2)33-34(50-28)35(46)42(43)30-13-12-29-37(5,6)31(14-15-40(29)27(4)41(30,40)17-16-39(33,42)9)51-32-24-45(20-21-49-32)26(3)23-44-18-11-19-44/h25-36,46-47H,10-24,43H2,1-9H3
InChIKeyQSQDWUAWIBRDSW-UHFFFAOYSA-N
XLogP5.05
TPSA109.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.06
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol with MolForge

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Related Compounds

18-[4-(1-cycloheptylethyl)morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 144550794
2-[(2S)-2-[[(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]oxy]morpholin-4-yl]propane-1,3-diol
CID 71287702
(4R,5R,6R,11R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-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-11-ol
CID 71290519
(1S,4R,5R,6R,11R,12S,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-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-11-ol
CID 71289665
1-(azetidin-1-yl)-2-[2-[[8-(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]oxy]morpholin-4-yl]ethanone
CID 78050068
18-(4-cyclodecylmorpholin-2-yl)oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 144550722
18-(4-cyclohexylmorpholin-2-yl)oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 144550657
2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-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]propanoic acid
CID 144551384
(8R,10S,13R)-18-[4-[2-(dimethylamino)ethyl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 71289397
(1S)-1-ethoxy-1-[(1S,4R,6R,8R,10R,12S,13S,18S,21R)-18-[(2S)-4-[(2S)-1-fluoropropan-2-yl]morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
CID 89436295
(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 71288636
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

Frequently Asked Questions

What is the IUPAC name of 12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?
The IUPAC name of 12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (CID 123281224) is 12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.
What is the SMILES notation for 12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?
The canonical SMILES for 12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol is CCOC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC5CN(C(C)CN6CCC6)CCO5)CCC45C(C)C35CCC21C)C(C)(C)O.
What is the InChIKey of 12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?
The InChIKey is QSQDWUAWIBRDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H73N3O6/c1-10-48-36(38(7,8)47)28-22-25(2)33-34(50-28)35(46)42(43)30-13-12-29-37(5,6)31(14-15-40(29)27(4)41(30,40)17-16-39(33,42)9)51-32-24-45(20-21-49-32)26(3)23-44-18-11-19-44/h25-36,46-47H,10-24,43H2,1-9H3.
What are the key properties of 12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?
12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol has a molecular weight of 716.06 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-18-[4-[1-(azetidin-1-yl)propan-2-yl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,17,17,22-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol is sourced from PubChem (CID 123281224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).