[(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane

C45H79N3O7 — CID 144551161

IUPAC[(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane
SMILESCC.CC.CC.CC(=O)N1CCN(C(=O)OC2CCC34CC35CCC3(C)C6CCC(C(OC(=O)N7CCC7)C(C)C)OC6C(O)C3C5CCC4C2(C)C)CC1
InChIInChI=1S/C39H61N3O7.3C2H6/c1-23(2)32(49-35(46)41-16-7-17-41)27-10-8-26-33(47-27)31(44)30-25-9-11-28-36(4,5)29(48-34(45)42-20-18-40(19-21-42)24(3)43)12-13-39(28)22-38(25,39)15-14-37(26,30)6;3*1-2/h23,25-33,44H,7-22H2,1-6H3;3*1-2H3
InChIKeyZHYJESZWFUMGNB-UHFFFAOYSA-N
MW774.14 g/mol
LogP8.78
Rot. Bonds4

About [(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane

[(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane (PubChem CID 144551161) has the molecular formula C45H79N3O7 and a molecular weight of 774.14 g/mol. Its IUPAC name is [(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane.

Molecular Properties

Compound Name[(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane
PubChem CID144551161
Molecular FormulaC45H79N3O7
Molecular Weight774.14 g/mol
Exact Mass773.59
IUPAC Name[(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane
SMILESCC.CC.CC.CC(=O)N1CCN(C(=O)OC2CCC34CC35CCC3(C)C6CCC(C(OC(=O)N7CCC7)C(C)C)OC6C(O)C3C5CCC4C2(C)C)CC1
InChIInChI=1S/C39H61N3O7.3C2H6/c1-23(2)32(49-35(46)41-16-7-17-41)27-10-8-26-33(47-27)31(44)30-25-9-11-28-36(4,5)29(48-34(45)42-20-18-40(19-21-42)24(3)43)12-13-39(28)22-38(25,39)15-14-37(26,30)6;3*1-2/h23,25-33,44H,7-22H2,1-6H3;3*1-2H3
InChIKeyZHYJESZWFUMGNB-UHFFFAOYSA-N
XLogP8.78
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.14
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane with MolForge

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Related Compounds

[(1S,4S,18S)-8-[(1R)-1-carbamoyloxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-1-carboxylate
CID 144551662
[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
[(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
[(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
[(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
[(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,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
[(1R)-1-[(1S,18S,21R)-18-[2-(3-methoxyazetidin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
CID 144550875
[(1S,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] 6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 71288871
[1-[(1S,18S)-18-[2-(4-cyclobutylpiperazin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
CID 144550928
[2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen
CID 144550856
[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

Frequently Asked Questions

What is the IUPAC name of [(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane?
The IUPAC name of [(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane (CID 144551161) is [(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane.
What is the SMILES notation for [(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane?
The canonical SMILES for [(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane is CC.CC.CC.CC(=O)N1CCN(C(=O)OC2CCC34CC35CCC3(C)C6CCC(C(OC(=O)N7CCC7)C(C)C)OC6C(O)C3C5CCC4C2(C)C)CC1.
What is the InChIKey of [(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane?
The InChIKey is ZHYJESZWFUMGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61N3O7.3C2H6/c1-23(2)32(49-35(46)41-16-7-17-41)27-10-8-26-33(47-27)31(44)30-25-9-11-28-36(4,5)29(48-34(45)42-20-18-40(19-21-42)24(3)43)12-13-39(28)22-38(25,39)15-14-37(26,30)6;3*1-2/h23,25-33,44H,7-22H2,1-6H3;3*1-2H3.
What are the key properties of [(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane?
[(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane has a molecular weight of 774.14 g/mol, XLogP of 8.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(11R)-8-[1-(azetidine-1-carbonyloxy)-2-methylpropyl]-11-hydroxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-acetylpiperazine-1-carboxylate;ethane is sourced from PubChem (CID 144551161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).