[(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

C33H52N2O5 — CID 144551662

IUPAC[(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
SMILESCC(C)[C@@H](OC(N)=O)C1CCC2C(CC3C4CCC5C(C)(C)[C@@H](OC(=O)N6CCC6)CCC56C[C@@]46CC[C@]23C)O1
InChIInChI=1S/C33H52N2O5/c1-19(2)27(40-28(34)36)23-9-7-21-24(38-23)17-22-20-8-10-25-30(3,4)26(39-29(37)35-15-6-16-35)11-12-33(25)18-32(20,33)14-13-31(21,22)5/h19-27H,6-18H2,1-5H3,(H2,34,36)/t20?,21?,22?,23?,24?,25?,26-,27+,31+,32-,33?/m0/s1
InChIKeyIROXBAUVESSHGN-WXOAIKHXSA-N
MW556.79 g/mol
LogP6.52
Rot. Bonds4

About [(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

[(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 (PubChem CID 144551662) has the molecular formula C33H52N2O5 and a molecular weight of 556.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID144551662
Molecular FormulaC33H52N2O5
Molecular Weight556.79 g/mol
Exact Mass556.39
IUPAC Name[(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
SMILESCC(C)[C@@H](OC(N)=O)C1CCC2C(CC3C4CCC5C(C)(C)[C@@H](OC(=O)N6CCC6)CCC56C[C@@]46CC[C@]23C)O1
InChIInChI=1S/C33H52N2O5/c1-19(2)27(40-28(34)36)23-9-7-21-24(38-23)17-22-20-8-10-25-30(3,4)26(39-29(37)35-15-6-16-35)11-12-33(25)18-32(20,33)14-13-31(21,22)5/h19-27H,6-18H2,1-5H3,(H2,34,36)/t20?,21?,22?,23?,24?,25?,26-,27+,31+,32-,33?/m0/s1
InChIKeyIROXBAUVESSHGN-WXOAIKHXSA-N
XLogP6.52
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
[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
[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
[(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
[(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)-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)-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
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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)[C@@H](OC(N)=O)C1CCC2C(CC3C4CCC5C(C)(C)[C@@H](OC(=O)N6CCC6)CCC56C[C@@]46CC[C@]23C)O1.
What is the InChIKey of [(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?
The InChIKey is IROXBAUVESSHGN-WXOAIKHXSA-N. The full InChI is InChI=1S/C33H52N2O5/c1-19(2)27(40-28(34)36)23-9-7-21-24(38-23)17-22-20-8-10-25-30(3,4)26(39-29(37)35-15-6-16-35)11-12-33(25)18-32(20,33)14-13-31(21,22)5/h19-27H,6-18H2,1-5H3,(H2,34,36)/t20?,21?,22?,23?,24?,25?,26-,27+,31+,32-,33?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 556.79 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 144551662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).