[12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate

C33H53N3O6 — CID 123624589

IUPAC[12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate
SMILESCCNC(=O)OCC1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)N5CCC5)CCC45CC35CCC21C
InChIInChI=1S/C33H53N3O6/c1-6-35-27(38)40-17-20-16-19(2)24-25(41-20)26(37)33(34)22-9-8-21-29(3,4)23(42-28(39)36-14-7-15-36)10-11-31(21)18-32(22,31)13-12-30(24,33)5/h19-26,37H,6-18,34H2,1-5H3,(H,35,38)
InChIKeySJEVRLJDUSHUNT-UHFFFAOYSA-N
MW587.80 g/mol
LogP4.45
Rot. Bonds4

About [12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate

[12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate (PubChem CID 123624589) has the molecular formula C33H53N3O6 and a molecular weight of 587.80 g/mol. Its IUPAC name is [12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate.

Molecular Properties

Compound Name[12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate
PubChem CID123624589
Molecular FormulaC33H53N3O6
Molecular Weight587.80 g/mol
Exact Mass587.39
IUPAC Name[12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate
SMILESCCNC(=O)OCC1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)N5CCC5)CCC45CC35CCC21C
InChIInChI=1S/C33H53N3O6/c1-6-35-27(38)40-17-20-16-19(2)24-25(41-20)26(37)33(34)22-9-8-21-29(3,4)23(42-28(39)36-14-7-15-36)10-11-31(21)18-32(22,31)13-12-30(24,33)5/h19-26,37H,6-18,34H2,1-5H3,(H,35,38)
InChIKeySJEVRLJDUSHUNT-UHFFFAOYSA-N
XLogP4.45
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.80
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate 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

[8-[1-(ethylcarbamoyloxy)-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 76796402
[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-8-[(1R)-1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] morpholine-4-carboxylate
CID 163537391
[12-amino-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4,4-difluoropiperidine-1-carboxylate
CID 123722665
[12-amino-8-[1-(ethylcarbamoyloxy)-2-methylpropyl]-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(azetidin-3-yl)carbamate
CID 123922759
[(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
[(1R)-1-[(1S,4R,5R,6R,11R,12R,16R,18S)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate
CID 162589617
[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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 58469107
[(4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4-propylpiperazine-1-carboxylate
CID 71288868
[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] N-ethylcarbamate;[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(ethylcarbamoyloxy)-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;(4-nitrophenyl) carbonochloridate
CID 157270137
[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 3-(3-methoxyazetidin-1-yl)azetidine-1-carboxylate
CID 123337441
[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate
CID 123763401

Frequently Asked Questions

What is the IUPAC name of [12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate?
The IUPAC name of [12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate (CID 123624589) is [12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate.
What is the SMILES notation for [12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate?
The canonical SMILES for [12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate is CCNC(=O)OCC1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)N5CCC5)CCC45CC35CCC21C.
What is the InChIKey of [12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate?
The InChIKey is SJEVRLJDUSHUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N3O6/c1-6-35-27(38)40-17-20-16-19(2)24-25(41-20)26(37)33(34)22-9-8-21-29(3,4)23(42-28(39)36-14-7-15-36)10-11-31(21)18-32(22,31)13-12-30(24,33)5/h19-26,37H,6-18,34H2,1-5H3,(H,35,38).
What are the key properties of [12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate?
[12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate has a molecular weight of 587.80 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [12-amino-8-(ethylcarbamoyloxymethyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate is sourced from PubChem (CID 123624589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).