[(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

C39H63N3O6 — CID 144550875

IUPAC[(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
SMILESCOC1CN(CCNC(=O)O[C@H]2CC[C@]34C[C@]35CCC3(C)C6CCC([C@H](OC(=O)N7CCC7)C(C)C)OC6CC3C5CCC4C2(C)C)C1
InChIInChI=1S/C39H63N3O6/c1-24(2)33(48-35(44)42-17-7-18-42)29-10-8-27-30(46-29)20-28-26-9-11-31-36(3,4)32(47-34(43)40-16-19-41-21-25(22-41)45-6)12-13-39(31)23-38(26,39)15-14-37(27,28)5/h24-33H,7-23H2,1-6H3,(H,40,43)/t26?,27?,28?,29?,30?,31?,32-,33+,37?,38-,39+/m0/s1
InChIKeyQUEDNIRNMOJOMY-DQWIZWGISA-N
MW669.95 g/mol
LogP6.49
Rot. Bonds8

About [(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

[(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 (PubChem CID 144550875) has the molecular formula C39H63N3O6 and a molecular weight of 669.95 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID144550875
Molecular FormulaC39H63N3O6
Molecular Weight669.95 g/mol
Exact Mass669.47
IUPAC Name[(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
SMILESCOC1CN(CCNC(=O)O[C@H]2CC[C@]34C[C@]35CCC3(C)C6CCC([C@H](OC(=O)N7CCC7)C(C)C)OC6CC3C5CCC4C2(C)C)C1
InChIInChI=1S/C39H63N3O6/c1-24(2)33(48-35(44)42-17-7-18-42)29-10-8-27-30(46-29)20-28-26-9-11-31-36(3,4)32(47-34(43)40-16-19-41-21-25(22-41)45-6)12-13-39(31)23-38(26,39)15-14-37(27,28)5/h24-33H,7-23H2,1-6H3,(H,40,43)/t26?,27?,28?,29?,30?,31?,32-,33+,37?,38-,39+/m0/s1
InChIKeyQUEDNIRNMOJOMY-DQWIZWGISA-N
XLogP6.49
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.95
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[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
[(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
[(1R)-2-methyl-1-[(1S,18S)-4,17,17-trimethyl-18-[4-[[1-(oxetan-3-yl)azetidin-3-yl]methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate
CID 144551059
[(1R)-2-methyl-1-[(1S,4S,18S,21R)-4,17,17-trimethyl-18-[4-[2-[1-(oxetan-3-yl)azetidin-3-yl]propan-2-yl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate
CID 144551056
[(1R)-1-[(1S,4S,12S,16R,18S,21R)-18-(azetidin-3-ylcarbamoyloxy)-12,17,17-trimethyl-4-sulfanyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate;methanol
CID 144551143
[(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
ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen
CID 144550974
[8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 1-methylpyrrolidine-2-carboxylate
CID 144551107
[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
[(3S,6R)-6-[(3R,6S,15R,16R)-13-hydroxy-14-methoxy-7,7,12,16-tetramethyl-6-(methylcarbamoyloxy)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-yl] azetidine-1-carboxylate
CID 89436046
2-[2-[[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]acetic acid
CID 144550697

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC1CN(CCNC(=O)O[C@H]2CC[C@]34C[C@]35CCC3(C)C6CCC([C@H](OC(=O)N7CCC7)C(C)C)OC6CC3C5CCC4C2(C)C)C1.
What is the InChIKey of [(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?
The InChIKey is QUEDNIRNMOJOMY-DQWIZWGISA-N. The full InChI is InChI=1S/C39H63N3O6/c1-24(2)33(48-35(44)42-17-7-18-42)29-10-8-27-30(46-29)20-28-26-9-11-31-36(3,4)32(47-34(43)40-16-19-41-21-25(22-41)45-6)12-13-39(31)23-38(26,39)15-14-37(27,28)5/h24-33H,7-23H2,1-6H3,(H,40,43)/t26?,27?,28?,29?,30?,31?,32-,33+,37?,38-,39+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 669.95 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 144550875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).