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Doxycycline Calcium
Also known as: 94088-85-4, Dicalcium;(4s,4ar,5s,5ar,6r,12ar)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-1,5,10,11-tetrolate
Molecular Formula
C22H20Ca2N2O8
Molecular Weight
520.6  g/mol
InChI Key
ZIHZIEZHQRIBEL-QFWOMMJSSA-K

1 2D Structure

Doxycycline Calcium

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
dicalcium;(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-1,5,10,11-tetrolate
2.1.2 InChI
InChI=1S/C22H23N2O8.2Ca/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;;/h4-7,10,14-15,17,25-26,30,32H,1-3H3,(H2,23,31);;/q-1;2*+2/p-3/t7-,10+,14+,15-,17-,22-;;/m0../s1
2.1.3 InChI Key
ZIHZIEZHQRIBEL-QFWOMMJSSA-K
2.1.4 Canonical SMILES
CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4[O-])[O-])O)[O-])C(=O)N)N(C)C)[O-].[Ca+2].[Ca+2]
2.1.5 Isomeric 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=C4[O-])[O-])O)[O-])C(=O)N)N(C)C)[O-].[Ca+2].[Ca+2]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 94088-85-4

2. Dicalcium;(4s,4ar,5s,5ar,6r,12ar)-2-carbamoyl-4-(dimethylamino)-12a-hydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-1,5,10,11-tetrolate

2.3 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 520.6 g/mol
Molecular Formula C22H20Ca2N2O8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Exact Mass520.0471473 g/mol
Monoisotopic Mass520.0471473 g/mol
Topological Polar Surface Area193 Ų
Heavy Atom Count34
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 Count3
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