methyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate

C41H66N2O6 — CID 123450827

IUPACmethyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate
SMILESCOC(=O)NCCC1CCC2C(CC3C4CCC5C6(CCCC(OC7CN(C(=O)CC8CC8)CCO7)C5(C)C)CC(CCCC32C)(C4)C6)O1
InChIInChI=1S/C41H66N2O6/c1-38(2)33-13-10-28-23-40(16-6-15-39(3)30-12-11-29(14-18-42-37(45)46-4)48-32(30)22-31(28)39)25-41(33,26-40)17-5-7-34(38)49-36-24-43(19-20-47-36)35(44)21-27-8-9-27/h27-34,36H,5-26H2,1-4H3,(H,42,45)
InChIKeyGJRSKFPUFRNCJP-UHFFFAOYSA-N
MW682.99 g/mol
LogP7.87
Rot. Bonds7

About methyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate

methyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate (PubChem CID 123450827) has the molecular formula C41H66N2O6 and a molecular weight of 682.99 g/mol. Its IUPAC name is methyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate
PubChem CID123450827
Molecular FormulaC41H66N2O6
Molecular Weight682.99 g/mol
Exact Mass682.49
IUPAC Namemethyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate
SMILESCOC(=O)NCCC1CCC2C(CC3C4CCC5C6(CCCC(OC7CN(C(=O)CC8CC8)CCO7)C5(C)C)CC(CCCC32C)(C4)C6)O1
InChIInChI=1S/C41H66N2O6/c1-38(2)33-13-10-28-23-40(16-6-15-39(3)30-12-11-29(14-18-42-37(45)46-4)48-32(30)22-31(28)39)25-41(33,26-40)17-5-7-34(38)49-36-24-43(19-20-47-36)35(44)21-27-8-9-27/h27-34,36H,5-26H2,1-4H3,(H,42,45)
InChIKeyGJRSKFPUFRNCJP-UHFFFAOYSA-N
XLogP7.87
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.99
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate with MolForge

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Related Compounds

19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde
CID 123589216
2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane
CID 144551737
[(1R,4S,8R,10R,13S,18S,22S)-18-[4-(2-cyclopropylacetyl)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]methyl N,N-dimethylcarbamate
CID 144551749
[2-methyl-1-[5,18,18-trimethyl-19-[4-(2-methylpropanoyl)morpholin-2-yl]oxy-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosan-9-yl]propyl] azetidine-1-carboxylate
CID 123194933
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,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
[(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane
CID 144551713
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-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
[(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
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate (CID 123450827) is methyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate is COC(=O)NCCC1CCC2C(CC3C4CCC5C6(CCCC(OC7CN(C(=O)CC8CC8)CCO7)C5(C)C)CC(CCCC32C)(C4)C6)O1.
What is the InChIKey of methyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate?
The InChIKey is GJRSKFPUFRNCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66N2O6/c1-38(2)33-13-10-28-23-40(16-6-15-39(3)30-12-11-29(14-18-42-37(45)46-4)48-32(30)22-31(28)39)25-41(33,26-40)17-5-7-34(38)49-36-24-43(19-20-47-36)35(44)21-27-8-9-27/h27-34,36H,5-26H2,1-4H3,(H,42,45).
What are the key properties of methyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate?
methyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate has a molecular weight of 682.99 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-5,18,18-trimethyl-10-oxahexacyclo[12.10.1.11,23.05,13.06,11.017,23]hexacosan-9-yl]ethyl]carbamate is sourced from PubChem (CID 123450827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).