[1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate

C44H74N2O6 — CID 123304347

IUPAC[1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate
SMILESCC(C)C(OC(N)=O)C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(CCC6CCCCCC6)CCO5)CCC45CC35CCC21C
InChIInChI=1S/C44H74N2O6/c1-27(2)36(52-39(45)48)30-24-28(3)35-37(50-30)38(47)42(7)32-15-14-31-40(4,5)33(16-18-43(31)26-44(32,43)20-19-41(35,42)6)51-34-25-46(22-23-49-34)21-17-29-12-10-8-9-11-13-29/h27-38,47H,8-26H2,1-7H3,(H2,45,48)
InChIKeyIVPNUWVVELMOGZ-UHFFFAOYSA-N
MW727.08 g/mol
LogP8.32
Rot. Bonds8

About [1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate

[1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate (PubChem CID 123304347) has the molecular formula C44H74N2O6 and a molecular weight of 727.08 g/mol. Its IUPAC name is [1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate.

Molecular Properties

Compound Name[1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate
PubChem CID123304347
Molecular FormulaC44H74N2O6
Molecular Weight727.08 g/mol
Exact Mass726.55
IUPAC Name[1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate
SMILESCC(C)C(OC(N)=O)C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(CCC6CCCCCC6)CCO5)CCC45CC35CCC21C
InChIInChI=1S/C44H74N2O6/c1-27(2)36(52-39(45)48)30-24-28(3)35-37(50-30)38(47)42(7)32-15-14-31-40(4,5)33(16-18-43(31)26-44(32,43)20-19-41(35,42)6)51-34-25-46(22-23-49-34)21-17-29-12-10-8-9-11-13-29/h27-38,47H,8-26H2,1-7H3,(H2,45,48)
InChIKeyIVPNUWVVELMOGZ-UHFFFAOYSA-N
XLogP8.32
TPSA103.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.08
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
CID 71289814
[(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)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 58468751
[1-[18-[4-(2-fluoroethyl)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 76796210
[1-[11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(3-methylbutanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
CID 76795696
[(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)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 58469148
[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(2-methylpropanoyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
CID 71461434
[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N,N-dimethylcarbamate
CID 71287496
[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-carbamoyloxy-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] azetidine-1-carboxylate
CID 58469652
[(1S,4R,5R,6R,11R,12S,16R,18S)-8-[(1R)-1-carbamoyloxy-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] azetidine-1-carboxylate
CID 89434699
[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[(1-tert-butylazetidin-3-yl)methyl]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 71289739
[(1S)-2-hydroxy-1-[(4R,6R,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[4-(2-methoxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 71289464
[(1S,4R,5R,6R,11R,12S,18S,21R)-8-[(1R)-1-carbamoyloxy-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] morpholine-4-carboxylate
CID 89436285

Frequently Asked Questions

What is the IUPAC name of [1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate?
The IUPAC name of [1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate (CID 123304347) is [1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate.
What is the SMILES notation for [1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate?
The canonical SMILES for [1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate is CC(C)C(OC(N)=O)C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(CCC6CCCCCC6)CCO5)CCC45CC35CCC21C.
What is the InChIKey of [1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate?
The InChIKey is IVPNUWVVELMOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74N2O6/c1-27(2)36(52-39(45)48)30-24-28(3)35-37(50-30)38(47)42(7)32-15-14-31-40(4,5)33(16-18-43(31)26-44(32,43)20-19-41(35,42)6)51-34-25-46(22-23-49-34)21-17-29-12-10-8-9-11-13-29/h27-38,47H,8-26H2,1-7H3,(H2,45,48).
What are the key properties of [1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate?
[1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate has a molecular weight of 727.08 g/mol, XLogP of 8.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[18-[4-(2-cycloheptylethyl)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-methylpropyl] carbamate is sourced from PubChem (CID 123304347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).