[2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate

C35H55NO7 — CID 144550824

IUPAC[2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
SMILESCC(=O)OC(C1CC[C@H]2C(O1)C(=O)C1C3CC[C@H]4C(C)(C)C(OC5CNCCO5)CCC45[C@@H](C)C35CCC12C)C(C)(C)O
InChIInChI=1S/C35H55NO7/c1-19-34-15-14-33(7)22-8-10-23(30(32(5,6)39)41-20(2)37)42-29(22)28(38)27(33)21(34)9-11-24-31(3,4)25(12-13-35(19,24)34)43-26-18-36-16-17-40-26/h19,21-27,29-30,36,39H,8-18H2,1-7H3/t19-,21?,22-,23?,24-,25?,26?,27?,29?,30?,33?,34?,35?/m0/s1
InChIKeyYTRWMYQOXSJLOP-NCFRBOMHSA-N
MW601.83 g/mol
LogP4.65
Rot. Bonds5

About [2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate

[2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate (PubChem CID 144550824) has the molecular formula C35H55NO7 and a molecular weight of 601.83 g/mol. Its IUPAC name is [2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
PubChem CID144550824
Molecular FormulaC35H55NO7
Molecular Weight601.83 g/mol
Exact Mass601.40
IUPAC Name[2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
SMILESCC(=O)OC(C1CC[C@H]2C(O1)C(=O)C1C3CC[C@H]4C(C)(C)C(OC5CNCCO5)CCC45[C@@H](C)C35CCC12C)C(C)(C)O
InChIInChI=1S/C35H55NO7/c1-19-34-15-14-33(7)22-8-10-23(30(32(5,6)39)41-20(2)37)42-29(22)28(38)27(33)21(34)9-11-24-31(3,4)25(12-13-35(19,24)34)43-26-18-36-16-17-40-26/h19,21-27,29-30,36,39H,8-18H2,1-7H3/t19-,21?,22-,23?,24-,25?,26?,27?,29?,30?,33?,34?,35?/m0/s1
InChIKeyYTRWMYQOXSJLOP-NCFRBOMHSA-N
XLogP4.65
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.83
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550599
[(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen
CID 144550594
[1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144551041
[(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-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 58469012
[(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-[(1S,4S,5R,18S)-18-[(4R)-4,5-dihydroxyoxan-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144550611
[(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate
CID 147077665
[2-hydroxy-1-(11-methoxy-4,6,12,17,17-pentamethyl-18-morpholin-2-yloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)-2-methylpropyl] cyclopropanecarboxylate
CID 77429125
[8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate
CID 123296866
1-ethoxy-2-methyl-1-[(22S)-4,17,17,22-tetramethyl-18-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;methanol
CID 144550523
1-ethoxy-1-[18-[4-[(1-ethylazetidin-3-yl)methyl]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-methylpropan-2-ol
CID 144550652

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?
The IUPAC name of [2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate (CID 144550824) is [2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate.
What is the SMILES notation for [2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?
The canonical SMILES for [2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate is CC(=O)OC(C1CC[C@H]2C(O1)C(=O)C1C3CC[C@H]4C(C)(C)C(OC5CNCCO5)CCC45[C@@H](C)C35CCC12C)C(C)(C)O.
What is the InChIKey of [2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?
The InChIKey is YTRWMYQOXSJLOP-NCFRBOMHSA-N. The full InChI is InChI=1S/C35H55NO7/c1-19-34-15-14-33(7)22-8-10-23(30(32(5,6)39)41-20(2)37)42-29(22)28(38)27(33)21(34)9-11-24-31(3,4)25(12-13-35(19,24)34)43-26-18-36-16-17-40-26/h19,21-27,29-30,36,39H,8-18H2,1-7H3/t19-,21?,22-,23?,24-,25?,26?,27?,29?,30?,33?,34?,35?/m0/s1.
What are the key properties of [2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate?
[2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate has a molecular weight of 601.83 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-methyl-1-[(5R,16R,22S)-4,17,17,22-tetramethyl-18-morpholin-2-yloxy-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate is sourced from PubChem (CID 144550824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).