[(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate

C41H68N2O6 — CID 144550629

IUPAC[(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate
SMILESCC1CC(OC2C1C3(CC[C@@]45CC46CC[C@@H](C(C6CCC5C3C2)(C)C)OC7CN(CCO7)C8CN(C8)C(C)C)C)[C@@H](C(C)(C)O)OC(=O)C
InChIInChI=1S/C41H68N2O6/c1-24(2)43-20-27(21-43)42-16-17-46-34(22-42)49-33-12-13-41-23-40(41)15-14-39(9)29(28(40)10-11-32(41)37(33,5)6)19-30-35(39)25(3)18-31(48-30)36(38(7,8)45)47-26(4)44/h24-25,27-36,45H,10-23H2,1-9H3/t25?,28?,29?,30?,31?,32?,33-,34?,35?,36-,39?,40-,41?/m0/s1
InChIKeyWRAFTVFIAWAMIM-HTPMJHJSSA-N
MW685.00 g/mol
LogP7.20
Rot. Bonds8

About [(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate

[(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate (PubChem CID 144550629) has the molecular formula C41H68N2O6 and a molecular weight of 685.00 g/mol. Its IUPAC name is [(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate.

Molecular Properties

Compound Name[(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate
PubChem CID144550629
Molecular FormulaC41H68N2O6
Molecular Weight685.00 g/mol
Exact Mass684.51
IUPAC Name[(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate
SMILESCC1CC(OC2C1C3(CC[C@@]45CC46CC[C@@H](C(C6CCC5C3C2)(C)C)OC7CN(CCO7)C8CN(C8)C(C)C)C)[C@@H](C(C)(C)O)OC(=O)C
InChIInChI=1S/C41H68N2O6/c1-24(2)43-20-27(21-43)42-16-17-46-34(22-42)49-33-12-13-41-23-40(41)15-14-39(9)29(28(40)10-11-32(41)37(33,5)6)19-30-35(39)25(3)18-31(48-30)36(38(7,8)45)47-26(4)44/h24-25,27-36,45H,10-23H2,1-9H3/t25?,28?,29?,30?,31?,32?,33-,34?,35?,36-,39?,40-,41?/m0/s1
InChIKeyWRAFTVFIAWAMIM-HTPMJHJSSA-N
XLogP7.20
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity1280

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.00
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate with MolForge

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Related Compounds

[(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-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-8-yl]propyl] acetate
CID 71288750
(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
(2S)-2-[2-[[(4S,5R,6R,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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]-N,N-dimethylpropanamide
CID 89436055
(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
[(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
[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 71287474
[(1S)-2-hydroxy-2-methyl-1-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550618
[(1S)-1-[(4R,6R,11R,12S,13R,16R,21R)-18-[4-(azetidin-3-yl)morpholin-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 123606600
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
(2S)-2-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[(1S)-1-acetyloxy-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]propanoic acid
CID 123957720
tert-butyl 3-[2-[[(4R,6R,11R,12S,13R,16R,21R)-8-[(1S)-1-acetyloxy-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 123295961
8-[2-hydroxy-1-(1-hydroxyethoxy)-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 123266083

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate?
The IUPAC name of [(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate (CID 144550629) is [(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate.
What is the SMILES notation for [(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate?
The canonical SMILES for [(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate is CC1CC(OC2C1C3(CC[C@@]45CC46CC[C@@H](C(C6CCC5C3C2)(C)C)OC7CN(CCO7)C8CN(C8)C(C)C)C)[C@@H](C(C)(C)O)OC(=O)C.
What is the InChIKey of [(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate?
The InChIKey is WRAFTVFIAWAMIM-HTPMJHJSSA-N. The full InChI is InChI=1S/C41H68N2O6/c1-24(2)43-20-27(21-43)42-16-17-46-34(22-42)49-33-12-13-41-23-40(41)15-14-39(9)29(28(40)10-11-32(41)37(33,5)6)19-30-35(39)25(3)18-31(48-30)36(38(7,8)45)47-26(4)44/h24-25,27-36,45H,10-23H2,1-9H3/t25?,28?,29?,30?,31?,32?,33-,34?,35?,36-,39?,40-,41?/m0/s1.
What are the key properties of [(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate?
[(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate has a molecular weight of 685.00 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-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]propyl] acetate is sourced from PubChem (CID 144550629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).