ethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate

C33H38ClNO5 — CID 58176873

IUPACethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3Cc4cc(Oc5cccc(Cl)c5)ccc4CN3C(=O)[C@@H](C)CCCCC/C=C\[C@@H]1C2
InChIInChI=1S/C33H38ClNO5/c1-3-39-32(38)33-19-25(33)11-8-6-4-5-7-10-22(2)31(37)35-21-23-14-15-28(40-27-13-9-12-26(34)18-27)16-24(23)17-29(35)30(36)20-33/h8-9,11-16,18,22,25,29H,3-7,10,17,19-21H2,1-2H3/b11-8-/t22-,25+,29-,33+/m0/s1
InChIKeyYMJUSVYZQZTERB-HKZSXZPNSA-N
MW564.12 g/mol
LogP7.07
Rot. Bonds4

About ethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate

ethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate (PubChem CID 58176873) has the molecular formula C33H38ClNO5 and a molecular weight of 564.12 g/mol. Its IUPAC name is ethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate
PubChem CID58176873
Molecular FormulaC33H38ClNO5
Molecular Weight564.12 g/mol
Exact Mass563.24
IUPAC Nameethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3Cc4cc(Oc5cccc(Cl)c5)ccc4CN3C(=O)[C@@H](C)CCCCC/C=C\[C@@H]1C2
InChIInChI=1S/C33H38ClNO5/c1-3-39-32(38)33-19-25(33)11-8-6-4-5-7-10-22(2)31(37)35-21-23-14-15-28(40-27-13-9-12-26(34)18-27)16-24(23)17-29(35)30(36)20-33/h8-9,11-16,18,22,25,29H,3-7,10,17,19-21H2,1-2H3/b11-8-/t22-,25+,29-,33+/m0/s1
InChIKeyYMJUSVYZQZTERB-HKZSXZPNSA-N
XLogP7.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.12
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate with MolForge

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Related Compounds

(1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide
CID 58176809
ethyl (1S,4R,6S,7Z,14S)-14-methyl-2,15,18-trioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 162255595
ethyl (1S,4R,6S,7Z,14S)-9'-[tert-butyl(dimethyl)silyl]oxy-5',14-dimethyl-1',2,15-trioxospiro[16-azatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-2H-pyrano[2,3-c]quinoline]-4-carboxylate
CID 159132200
(1S,4R,6S,7Z,14S,18R)-18-[(6-chloro-1,3-benzoxazol-2-yl)oxy]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 123723132
ethyl (1S,4R,6S,7Z,14S,18R)-14-(3-fluoroanilino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58177126
ethyl (1S,4R,6R,7Z,14S,18R)-14-amino-18-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 58275607
ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-[(3-bromo-4-oxo-1H-quinolin-2-yl)oxy]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 158486822
(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzoxazol-2-yloxy)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 123773856
ethyl (1S,1'S,3S,4'R,6'S,7'Z,14'R)-5-ethyl-1-fluoro-9-methoxy-14'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate;ethyl (1R,1'S,3S,4'R,6'S,7'Z,14'R)-5-ethyl-1-fluoro-9-methoxy-14'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate;ethyl (1'S,3S,4'R,6'S,7'Z,14'R)-5-ethyl-1-hydroxy-9-methoxy-14'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate
CID 159226552
methyl (7Z)-14-amino-18-methoxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 158882992
4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 162174383
[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane
CID 160774592

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate (CID 58176873) is ethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate is CCOC(=O)[C@]12CC(=O)[C@@H]3Cc4cc(Oc5cccc(Cl)c5)ccc4CN3C(=O)[C@@H](C)CCCCC/C=C\[C@@H]1C2.
What is the InChIKey of ethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate?
The InChIKey is YMJUSVYZQZTERB-HKZSXZPNSA-N. The full InChI is InChI=1S/C33H38ClNO5/c1-3-39-32(38)33-19-25(33)11-8-6-4-5-7-10-22(2)31(37)35-21-23-14-15-28(40-27-13-9-12-26(34)18-27)16-24(23)17-29(35)30(36)20-33/h8-9,11-16,18,22,25,29H,3-7,10,17,19-21H2,1-2H3/b11-8-/t22-,25+,29-,33+/m0/s1.
What are the key properties of ethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate?
ethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate has a molecular weight of 564.12 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxylate is sourced from PubChem (CID 58176873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).