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Oxytetracycline Dihydrate

CAT: 1596-AR-O08813-01Size: 50 UnitsDry Ice: NoHazardous: No
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CAS Number
6153-64-6
Synonyms
(4S,4aR,5S,5aR,6S,12aS) -4- (dimethylamino) -1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide dihydrate
Molecular Formula
C22H24N2O9.2H2O
Molecular Weight
496.47
API Name
Oxytetracycline

Chemical Information

Oxytetracycline dihydrate

See also: Oxytetracycline Calcium (annotation moved to); Oxytetracycline Dihydrate (annotation moved to); Oxytetracycline Hydrochloride (annotation moved to) ... View More ...

CAS Number6153-64-6
PubChem CID54680691
IUPAC Name(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrate
Molecular FormulaC22H28N2O11
Molecular Weight496.5
Topological Polar Surface Area204
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count2
Heavy Atom Count35
Formal Charge0
Complexity1000
SMILES
C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.O.O
InChI
InChI=1S/C22H24N2O9.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);2*1H2/t12-,13-,14+,17+,21-,22+;;/m1../s1
InChIKey
IMLJLCJZQLGHJS-JEKSYDDFSA-N
Chemical Structure
2D Structure
2D structure of Oxytetracycline dihydrate
CAS: 6153-64-6
CID: 54680691
Formula: C22H28N2O11
MW: 496.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.5
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count2
Exact Mass496.16930971
Monoisotopic Mass496.16930971
Topological Polar Surface Area204 Ų
Heavy Atom Count35
Formal Charge0
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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