2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid

C42H66N2O8 — CID 76795588

IUPAC2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid
SMILESCC(=O)N(CC1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(C(=O)CC6CC6)CCO5)CCC45CC35CCC21C)C(C)(C)C(=O)O
InChIInChI=1S/C42H66N2O8/c1-24-19-27(21-44(25(2)45)38(5,6)36(48)49)51-34-33(24)39(7)15-16-42-23-41(42)14-13-30(37(3,4)28(41)11-12-29(42)40(39,8)35(34)47)52-32-22-43(17-18-50-32)31(46)20-26-9-10-26/h24,26-30,32-35,47H,9-23H2,1-8H3,(H,48,49)
InChIKeyGZAUKARMWFLKQF-UHFFFAOYSA-N
MW727.00 g/mol
LogP5.88
Rot. Bonds8

About 2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid

2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid (PubChem CID 76795588) has the molecular formula C42H66N2O8 and a molecular weight of 727.00 g/mol. Its IUPAC name is 2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid
PubChem CID76795588
Molecular FormulaC42H66N2O8
Molecular Weight727.00 g/mol
Exact Mass726.48
IUPAC Name2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid
SMILESCC(=O)N(CC1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(C(=O)CC6CC6)CCO5)CCC45CC35CCC21C)C(C)(C)C(=O)O
InChIInChI=1S/C42H66N2O8/c1-24-19-27(21-44(25(2)45)38(5,6)36(48)49)51-34-33(24)39(7)15-16-42-23-41(42)14-13-30(37(3,4)28(41)11-12-29(42)40(39,8)35(34)47)52-32-22-43(17-18-50-32)31(46)20-26-9-10-26/h24,26-30,32-35,47H,9-23H2,1-8H3,(H,48,49)
InChIKeyGZAUKARMWFLKQF-UHFFFAOYSA-N
XLogP5.88
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.00
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid with MolForge

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Related Compounds

N-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl]-N-(2-oxoethyl)acetamide
CID 88894908
2-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-18-[4-(2-cyclopropylacetyl)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]acetic acid
CID 71287459
2-cyclopropyl-1-[(2S)-2-[[(4R,5R,6R,8R,10S,11R,12S,13R,18S,21R)-11-hydroxy-8-(hydroxymethyl)-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 89435988
2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(hydroxymethyl)-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 71287455
2-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(2-cyclopropylacetyl)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]acetonitrile
CID 163889263
2-[[(5R,6R,11R,12S,16R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methylamino]acetaldehyde
CID 88894893
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl N,N-dimethylcarbamate
CID 58468713
N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[4-(2-cyclopropylacetyl)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]ethyl]acetamide
CID 58469495
[(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate
CID 123799095
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl N-methylcarbamate
CID 58469010
(2R)-1-[[(4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl]pyrrolidine-2-carboxylic acid
CID 71289537
1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-8-(benzenesulfonylmethyl)-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]-2-cyclopropylethanone;2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(iodomethyl)-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 158414344

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid (CID 76795588) is 2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid is CC(=O)N(CC1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(C(=O)CC6CC6)CCO5)CCC45CC35CCC21C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid?
The InChIKey is GZAUKARMWFLKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N2O8/c1-24-19-27(21-44(25(2)45)38(5,6)36(48)49)51-34-33(24)39(7)15-16-42-23-41(42)14-13-30(37(3,4)28(41)11-12-29(42)40(39,8)35(34)47)52-32-22-43(17-18-50-32)31(46)20-26-9-10-26/h24,26-30,32-35,47H,9-23H2,1-8H3,(H,48,49).
What are the key properties of 2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid?
2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid has a molecular weight of 727.00 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[[18-[4-(2-cyclopropylacetyl)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]methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 76795588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).