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

C42H71NO6 — CID 144550657

IUPAC18-(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
SMILESCCOC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(C6CCCCC6)CCO5)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C42H71NO6/c1-9-46-36(38(5,6)45)28-23-26(2)33-34(48-28)35(44)40(8)30-16-15-29-37(3,4)31(17-18-41(29)25-42(30,41)20-19-39(33,40)7)49-32-24-43(21-22-47-32)27-13-11-10-12-14-27/h26-36,44-45H,9-25H2,1-8H3
InChIKeyDPSBGOSEEYOORJ-UHFFFAOYSA-N
MW686.03 g/mol
LogP7.35
Rot. Bonds7

About 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

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 (PubChem CID 144550657) has the molecular formula C42H71NO6 and a molecular weight of 686.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-(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
PubChem CID144550657
Molecular FormulaC42H71NO6
Molecular Weight686.03 g/mol
Exact Mass685.53
IUPAC Name18-(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
SMILESCCOC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(C6CCCCC6)CCO5)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C42H71NO6/c1-9-46-36(38(5,6)45)28-23-26(2)33-34(48-28)35(44)40(8)30-16-15-29-37(3,4)31(17-18-41(29)25-42(30,41)20-19-39(33,40)7)49-32-24-43(21-22-47-32)27-13-11-10-12-14-27/h26-36,44-45H,9-25H2,1-8H3
InChIKeyDPSBGOSEEYOORJ-UHFFFAOYSA-N
XLogP7.35
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.03
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxolan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 58469828
tert-butyl 3-[(2S)-2-[[(5R,6R,8S,11R,12S,16R)-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]azetidine-1-carboxylate
CID 163976550
(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[1-[(3-methyloxetan-3-yl)methyl]azetidin-3-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 71288612
(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
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
(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-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-(4-cyclopropylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 58469533
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(C6CCCCC6)CCO5)CCC45CC35CCC21C)C(C)(C)O.
What is the InChIKey of 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?
The InChIKey is DPSBGOSEEYOORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H71NO6/c1-9-46-36(38(5,6)45)28-23-26(2)33-34(48-28)35(44)40(8)30-16-15-29-37(3,4)31(17-18-41(29)25-42(30,41)20-19-39(33,40)7)49-32-24-43(21-22-47-32)27-13-11-10-12-14-27/h26-36,44-45H,9-25H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 686.03 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144550657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).