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

C41H68N2O7 — CID 78050068

IUPAC1-(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
SMILESCCOC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(CC(=O)N6CCC6)CCO5)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C41H68N2O7/c1-9-47-35(37(5,6)46)26-21-25(2)32-33(49-26)34(45)39(8)28-12-11-27-36(3,4)29(13-14-40(27)24-41(28,40)16-15-38(32,39)7)50-31-23-42(19-20-48-31)22-30(44)43-17-10-18-43/h25-29,31-35,45-46H,9-24H2,1-8H3
InChIKeyWEIGKAABAUAUCW-UHFFFAOYSA-N
MW701.00 g/mol
LogP5.25
Rot. Bonds8

About 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

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 (PubChem CID 78050068) has the molecular formula C41H68N2O7 and a molecular weight of 701.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID78050068
Molecular FormulaC41H68N2O7
Molecular Weight701.00 g/mol
Exact Mass700.50
IUPAC Name1-(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
SMILESCCOC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(CC(=O)N6CCC6)CCO5)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C41H68N2O7/c1-9-47-35(37(5,6)46)26-21-25(2)32-33(49-26)34(45)39(8)28-12-11-27-36(3,4)29(13-14-40(27)24-41(28,40)16-15-38(32,39)7)50-31-23-42(19-20-48-31)22-30(44)43-17-10-18-43/h25-29,31-35,45-46H,9-24H2,1-8H3
InChIKeyWEIGKAABAUAUCW-UHFFFAOYSA-N
XLogP5.25
TPSA100.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.00
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-(3,3-difluorocyclobutyl)-2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-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]ethanone
CID 71290529
1-[3-[[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]methyl]azetidin-1-yl]ethanone
CID 78050135
4-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,21R)-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]butanoic acid
CID 58470026
(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,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
(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
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
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
(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-methylsulfonylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
CID 89436038
3-[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]ethyl]-1,3-oxazolidin-2-one
CID 71287630

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(CC(=O)N6CCC6)CCO5)CCC45CC35CCC21C)C(C)(C)O.
What is the InChIKey of 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?
The InChIKey is WEIGKAABAUAUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N2O7/c1-9-47-35(37(5,6)46)26-21-25(2)32-33(49-26)34(45)39(8)28-12-11-27-36(3,4)29(13-14-40(27)24-41(28,40)16-15-38(32,39)7)50-31-23-42(19-20-48-31)22-30(44)43-17-10-18-43/h25-29,31-35,45-46H,9-24H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 701.00 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78050068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).