[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

C36H60N4O6 — CID 123922759

IUPAC[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
SMILESCCNC(=O)OC(C(C)C)C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)NC5CNC5)CCC45CC35CCC21C
InChIInChI=1S/C36H60N4O6/c1-8-39-30(42)46-27(19(2)3)22-15-20(4)26-28(44-22)29(41)36(37)24-10-9-23-32(5,6)25(45-31(43)40-21-16-38-17-21)11-12-34(23)18-35(24,34)14-13-33(26,36)7/h19-29,38,41H,8-18,37H2,1-7H3,(H,39,42)(H,40,43)
InChIKeyUKGAXQJHAWKFIF-UHFFFAOYSA-N
MW644.90 g/mol
LogP4.33
Rot. Bonds6

About [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

[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 (PubChem CID 123922759) has the molecular formula C36H60N4O6 and a molecular weight of 644.90 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123922759
Molecular FormulaC36H60N4O6
Molecular Weight644.90 g/mol
Exact Mass644.45
IUPAC Name[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
SMILESCCNC(=O)OC(C(C)C)C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)NC5CNC5)CCC45CC35CCC21C
InChIInChI=1S/C36H60N4O6/c1-8-39-30(42)46-27(19(2)3)22-15-20(4)26-28(44-22)29(41)36(37)24-10-9-23-32(5,6)25(45-31(43)40-21-16-38-17-21)11-12-34(23)18-35(24,34)14-13-33(26,36)7/h19-29,38,41H,8-18,37H2,1-7H3,(H,39,42)(H,40,43)
InChIKeyUKGAXQJHAWKFIF-UHFFFAOYSA-N
XLogP4.33
TPSA144.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.90
LogP ≤ 54.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[(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
[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
[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-carbamoyloxy-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] N-methylcarbamate
CID 71287540
[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
[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[[(3R)-2-oxopiperidin-3-yl]carbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
CID 71456003
[(1R)-1-[(1S,4R,5R,6R,11R,12S,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-methylcarbamate
CID 58469870
[(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
[(5R,6R,11R,12R,16R,18S)-12-amino-8-[(1S)-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-(3-fluoroazetidin-1-yl)ethyl]carbamate
CID 163611103
[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
[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCNC(=O)OC(C(C)C)C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)NC5CNC5)CCC45CC35CCC21C.
What is the InChIKey of [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?
The InChIKey is UKGAXQJHAWKFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N4O6/c1-8-39-30(42)46-27(19(2)3)22-15-20(4)26-28(44-22)29(41)36(37)24-10-9-23-32(5,6)25(45-31(43)40-21-16-38-17-21)11-12-34(23)18-35(24,34)14-13-33(26,36)7/h19-29,38,41H,8-18,37H2,1-7H3,(H,39,42)(H,40,43).
What are the key properties of [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?
[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 has a molecular weight of 644.90 g/mol, XLogP of 4.33, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123922759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).