methyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

C21H22N2O5 — CID 57333165

IUPACmethyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILESC=C[C@]12C=CC[N+]3([O-])CC[C@@]4(c5cc(O)ccc5NC(=O)[C@]4(C(=O)OC)C1)[C@H]23
InChIInChI=1S/C21H22N2O5/c1-3-19-7-4-9-23(27)10-8-20(16(19)23)14-11-13(24)5-6-15(14)22-17(25)21(20,12-19)18(26)28-2/h3-7,11,16,24H,1,8-10,12H2,2H3,(H,22,25)/t16-,19-,20+,21-,23?/m0/s1
InChIKeyFXMHKWSRUCHZFO-ZKBHWRBXSA-N
MW382.42 g/mol
LogP1.97
Rot. Bonds2

About methyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

methyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (PubChem CID 57333165) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
PubChem CID57333165
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namemethyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILESC=C[C@]12C=CC[N+]3([O-])CC[C@@]4(c5cc(O)ccc5NC(=O)[C@]4(C(=O)OC)C1)[C@H]23
InChIInChI=1S/C21H22N2O5/c1-3-19-7-4-9-23(27)10-8-20(16(19)23)14-11-13(24)5-6-15(14)22-17(25)21(20,12-19)18(26)28-2/h3-7,11,16,24H,1,8-10,12H2,2H3,(H,22,25)/t16-,19-,20+,21-,23?/m0/s1
InChIKeyFXMHKWSRUCHZFO-ZKBHWRBXSA-N
XLogP1.97
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
The IUPAC name of methyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (CID 57333165) is methyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
The canonical SMILES for methyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is C=C[C@]12C=CC[N+]3([O-])CC[C@@]4(c5cc(O)ccc5NC(=O)[C@]4(C(=O)OC)C1)[C@H]23.
What is the InChIKey of methyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
The InChIKey is FXMHKWSRUCHZFO-ZKBHWRBXSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-19-7-4-9-23(27)10-8-20(16(19)23)14-11-13(24)5-6-15(14)22-17(25)21(20,12-19)18(26)28-2/h3-7,11,16,24H,1,8-10,12H2,2H3,(H,22,25)/t16-,19-,20+,21-,23?/m0/s1.
What are the key properties of methyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?
methyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,10S,12S,19S)-12-ethenyl-4-hydroxy-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is sourced from PubChem (CID 57333165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).