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Demeclocycline calcium

CAT: 0013-GTR19209738-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209738-01Size:25 mg
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Description
Demeclocycline calcium is a semisynthetic tetracycline antibiotic that inhibits bacterial protein synthesis by binding to the 30S ribosomal subunit. It also exhibits vasopressin-antagonist activity, inducing diuresis, and is used in research involving bacterial infection models and studies of renal water reabsorption.
CAS Number
17146-81-5
Field of Research
Infectious Disease & Virology, Pharmacology & Drug Discovery
Smiles
[Ca++].[H][C@]12C[C@@]3 ([H]) [C@H] (N (C) C) C ([O-]) =C (C (N) =O) C (=O) [C@@]3 (O) C (O) =C1C (=O) c1c (O) ccc (Cl) c1[C@H]2O.[H][C@]12C[C@@]3 ([H]) [C@H] (N (C) C) C ([O-]) =C (C (N) =O) C (=O) [C@@]3 (O) C (O) =C1C (=O) c1c (O) ccc (Cl) c1[C@H]2O
Molecular Formula
C42H40CaCl2N4O16
Molecular Weight
967.77
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Demeclocycline calcium
CAS Number17146-81-5
PubChem CID72941516
IUPAC Namecalcium bis((6aR,10S,10aS,11aS,12S)-8-carbamoyl-1-chloro-10-(dimethylamino)-4,6a,7,12-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-5-olate)
Molecular FormulaC42H40CaCl2N4O16
Molecular Weight967.8
Topological Polar Surface Area369
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count18
Rotatable Bond Count4
Heavy Atom Count65
Formal Charge0
Complexity961
SMILES
CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)[O-])O)Cl)O.CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)[O-])O)Cl)O.[Ca+2]
InChI
InChI=1S/2C21H21ClN2O8.Ca/c2*1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h2*3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31);/q;;+2/p-2/t2*6-,7-,14-,15-,21-;/m00./s1
InChIKey
QQXQIPIVPIESBV-IQDXIELBSA-L
Chemical Structure
2D Structure
2D structure of Demeclocycline calcium
CAS: 17146-81-5
CID: 72941516
Formula: C42H40CaCl2N4O16
MW: 967.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight967.8
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count18
Rotatable Bond Count4
Exact Mass966.1442274
Monoisotopic Mass966.1442274
Topological Polar Surface Area369 Ų
Heavy Atom Count65
Formal Charge0
Complexity961
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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