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Antibiotic JBIR 27

CAT: 0013-GTR19227701-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19227701-01Size:1 mg
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Description
Antibiotic JBIR-27 (CAS 1172094-65-3) is a research chemical utilized in life science studies. It serves as a valuable tool compound for in vitro investigations in microbiology and biochemistry, particularly in exploring bacterial mechanisms and novel bioactive compounds.
CAS Number
1172094-65-3
Smiles
CC1C (O) CCC2=CC (=O) C (CC12CO) C (C) =C
Molecular Formula
C15H22O3
Molecular Weight
250.338
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Antibiotic JBIR 27
CAS Number1172094-65-3
PubChem CID60208893
IUPAC Name6-hydroxy-4a-(hydroxymethyl)-5-methyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Molecular FormulaC15H22O3
Molecular Weight250.33
XLogP1.6
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity410
SMILES
CC1C(CCC2=CC(=O)C(CC12CO)C(=C)C)O
InChI
InChI=1S/C15H22O3/c1-9(2)12-7-15(8-16)10(3)13(17)5-4-11(15)6-14(12)18/h6,10,12-13,16-17H,1,4-5,7-8H2,2-3H3
InChIKey
VXPARNCTMSWSHF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antibiotic JBIR 27
CAS: 1172094-65-3
CID: 60208893
Formula: C15H22O3
MW: 250.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight250.33
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass250.15689456
Monoisotopic Mass250.15689456
Topological Polar Surface Area57.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity410
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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