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β-Apo-oxytetracycline

CAT: 0024-sc-210829Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-210829Size:2 mg
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CAS Number
18751-99-0

Chemical Information

4-(4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl)-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide

Beta-Apooxytetracycline is a naphthofuran.

CAS Number18751-99-0
PubChem CID54710410
IUPAC Name4-(4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl)-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
Molecular FormulaC22H22N2O8
Molecular Weight442.4
XLogP2
Topological Polar Surface Area171
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity857
SMILES
CC1=C2C=CC=C(C2=C(C3=C1C(OC3=O)C4C(C(=C(C(=O)C4O)C(=O)N)O)N(C)C)O)O
InChI
InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)
InChIKey
DRKMHDAKULCOKQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl)-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
CAS: 18751-99-0
CID: 54710410
Formula: C22H22N2O8
MW: 442.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.4
XLogP32
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass442.13761566
Monoisotopic Mass442.13761566
Topological Polar Surface Area171 Ų
Heavy Atom Count32
Formal Charge0
Complexity857
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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