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Antibacterial agent 115

CAT: 0804-HY-150002Size: 1 EachDry Ice: NoHazardous: No
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Description
Antibacterial agent 115 (Compound 10) is an orally active antibacterial and anti-inflammatory agent[1].
CAS Number
2259732-60-8
UNSPSC
12352005
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/antibacterial-agent-115.html
Solubility
10 mM in DMSO
Smiles
C[C@]12[C@@](CC=C3[C@]2(CC[C@@]4([C@@]3([H])C[C@](C)(CC4)C(O)=O)C)C)([H])[C@@]5([C@@](C(C)(C(/C(C5)=C\C6=NC=CN=C6)=O)C)([H])CC1)C
Molecular Formula
C35H48N2O3
Molecular Weight
544.77
References & Citations
[1]Yang Y, et al. Synthesis, anti-microbial and anti-inflammatory activities of 18β-glycyrrhetinic acid derivatives. Bioorg Chem. 2020 Aug;101:103985.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Antibacterial agent 115
CAS Number2259732-60-8
PubChem CID164886623
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(pyrazin-2-ylmethylidene)-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-2-carboxylic acid
Molecular FormulaC35H48N2O3
Molecular Weight544.8
XLogP7.1
Topological Polar Surface Area80.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count40
Formal Charge0
Complexity1170
SMILES
C[C@]12CC[C@](C[C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C/C(=C/C6=NC=CN=C6)/C(=O)C5(C)C)C)C)(C)C(=O)O
InChI
InChI=1S/C35H48N2O3/c1-30(2)26-10-11-35(7)27(33(26,5)19-22(28(30)38)18-23-21-36-16-17-37-23)9-8-24-25-20-32(4,29(39)40)13-12-31(25,3)14-15-34(24,35)6/h8,16-18,21,25-27H,9-15,19-20H2,1-7H3,(H,39,40)/b22-18-/t25-,26-,27+,31+,32-,33-,34+,35+/m0/s1
InChIKey
NQQANRNOEBAHLC-DAKIQFBOSA-N
Chemical Structure
2D Structure
2D structure of Antibacterial agent 115
CAS: 2259732-60-8
CID: 164886623
Formula: C35H48N2O3
MW: 544.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.8
XLogP37.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass544.36649340
Monoisotopic Mass544.36649340
Topological Polar Surface Area80.2 Ų
Heavy Atom Count40
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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