[(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate

C35H43N3O11S — CID 161132166

IUPAC[(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)CN3C(=O)[C@@H]([NH3+])CCCCC/C=C\[C@@H]1C2.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C28H35N3O8.C7H8O3S/c1-2-38-27(35)28-15-19(28)8-6-4-3-5-7-9-22(29)25(33)30-17-21(14-23(30)24(32)16-28)39-26(34)18-10-12-20(13-11-18)31(36)37;1-6-2-4-7(5-3-6)11(8,9)10/h6,8,10-13,19,21-23H,2-5,7,9,14-17,29H2,1H3;2-5H,1H3,(H,8,9,10)/b8-6-;/t19-,21-,22+,23+,28-;/m1./s1
InChIKeyAXRTYTRCYRGYTE-MQHTYXILSA-N
MW713.81 g/mol
LogP3.28
Rot. Bonds6

About [(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate

[(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate (PubChem CID 161132166) has the molecular formula C35H43N3O11S and a molecular weight of 713.81 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate
PubChem CID161132166
Molecular FormulaC35H43N3O11S
Molecular Weight713.81 g/mol
Exact Mass713.26
IUPAC Name[(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)CN3C(=O)[C@@H]([NH3+])CCCCC/C=C\[C@@H]1C2.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C28H35N3O8.C7H8O3S/c1-2-38-27(35)28-15-19(28)8-6-4-3-5-7-9-22(29)25(33)30-17-21(14-23(30)24(32)16-28)39-26(34)18-10-12-20(13-11-18)31(36)37;1-6-2-4-7(5-3-6)11(8,9)10/h6,8,10-13,19,21-23H,2-5,7,9,14-17,29H2,1H3;2-5H,1H3,(H,8,9,10)/b8-6-;/t19-,21-,22+,23+,28-;/m1./s1
InChIKeyAXRTYTRCYRGYTE-MQHTYXILSA-N
XLogP3.28
TPSA217.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.81
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-tert-butyl 4-O-ethyl (1S,4R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrobenzoyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylate
CID 67287894
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
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
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)-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
methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 89374282
ethyl (1S,4R,6S,7Z,14S,18R)-14-amino-18-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;hydrochloride
CID 162251488
ethyl (1S,4R,6S,14R,18S)-18-benzoyloxy-8,8-difluoro-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
CID 159635984
[(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methanol
CID 123734483
[(1S,4R,6R,7Z,14S,18R)-4-[[2-(2-amino-2-oxoethoxy)phenyl]sulfonylcarbamoyl]-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] N,N-dimethylcarbamate
CID 58176977

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate?
The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate (CID 161132166) is [(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate?
The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate is CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)CN3C(=O)[C@@H]([NH3+])CCCCC/C=C\[C@@H]1C2.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate?
The InChIKey is AXRTYTRCYRGYTE-MQHTYXILSA-N. The full InChI is InChI=1S/C28H35N3O8.C7H8O3S/c1-2-38-27(35)28-15-19(28)8-6-4-3-5-7-9-22(29)25(33)30-17-21(14-23(30)24(32)16-28)39-26(34)18-10-12-20(13-11-18)31(36)37;1-6-2-4-7(5-3-6)11(8,9)10/h6,8,10-13,19,21-23H,2-5,7,9,14-17,29H2,1H3;2-5H,1H3,(H,8,9,10)/b8-6-;/t19-,21-,22+,23+,28-;/m1./s1.
What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate?
[(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate has a molecular weight of 713.81 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7Z,14S,18R)-4-ethoxycarbonyl-18-(4-nitrobenzoyl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 161132166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).