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Novobiocic acid

CAT: 0543-N071-0.5 MGSize: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0543-N071-0.5 MGSize:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
485-23-4
Applications
Microbiology.
Purity
>98% by HPLC
Molecular Formula
C22H21NO6
Molecular Weight
395.4
Shipping Conditions
Ambient
Storage Conditions
-20°C

Chemical Information

Novobiocic Acid

Novobiocic acid is a hydroxycoumarin that is the aglycone of novobiocin. It has a role as a metabolite. It is a member of benzamides, a polyphenol and a hydroxycoumarin. It is a conjugate acid of a novobiocic acid(1-).

CAS Number485-23-4
PubChem CID54691348
IUPAC NameN-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
Molecular FormulaC22H21NO6
Molecular Weight395.4
XLogP3.9
Topological Polar Surface Area116
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity710
SMILES
CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O
InChI
InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)
InChIKey
NMCFFEJWADWZTI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Novobiocic Acid
CAS: 485-23-4
CID: 54691348
Formula: C22H21NO6
MW: 395.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.4
XLogP33.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass395.13688739
Monoisotopic Mass395.13688739
Topological Polar Surface Area116 Ų
Heavy Atom Count29
Formal Charge0
Complexity710
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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