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Doxycycline Hydrate (>90%)

CAT: 0572-TRC-D561520-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D561520-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
220680-46-6
Synonyms
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-Naphthacenecarboxamide hydrate
Hazard Statement
No Data Available
Smiles
O.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O
Molecular Formula
C22H24N2O8 . x(H2O)
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Invertin

Doxycycline Monohydrate (internal use) can cause developmental toxicity according to state or federal government labeling requirements.

CAS Number220680-46-6
PubChem CID54684461
IUPAC Name(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate
Molecular FormulaC22H26N2O9
Molecular Weight462.4
Topological Polar Surface Area183
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity956
SMILES
C[C@@H]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
InChI
InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1
InChIKey
FZKWRPSUNUOXKJ-CVHRZJFOSA-N
Chemical Structure
2D Structure
2D structure of Invertin
CAS: 220680-46-6
CID: 54684461
Formula: C22H26N2O9
MW: 462.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Exact Mass462.16383041
Monoisotopic Mass462.16383041
Topological Polar Surface Area183 Ų
Heavy Atom Count33
Formal Charge0
Complexity956
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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