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Demeclocycline EP Impurity C

CAT: 1596-AR-D06755-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D06755-01Size:10 Units
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CAS Number
129044-45-7
Synonyms
(4R,4aS,5aS,6S,12aS) -4- (Dimethylamino) -3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide (4-epidemethyltetracycline)
Molecular Formula
C21H22N2O8
Molecular Weight
430.41
API Name
Demeclocycline

Chemical Information

4-Epidemethyltetracycline
CAS Number129044-45-7
PubChem CID71587473
IUPAC Name(4R,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Molecular FormulaC21H22N2O8
Molecular Weight430.4
XLogP0.1
Topological Polar Surface Area182
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity924
SMILES
CN(C)[C@@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O
InChI
InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-26,29,31H,6H2,1-2H3,(H2,22,30)/t8-,9-,14+,15+,21-/m0/s1
InChIKey
RMVMLZHPWMTQGK-UUBIYHLESA-N
Chemical Structure
2D Structure
2D structure of 4-Epidemethyltetracycline
CAS: 129044-45-7
CID: 71587473
Formula: C21H22N2O8
MW: 430.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.4
XLogP30.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Exact Mass430.13761566
Monoisotopic Mass430.13761566
Topological Polar Surface Area182 Ų
Heavy Atom Count31
Formal Charge0
Complexity924
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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RM-D130311-01Demeclocycline Impurity 11
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