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7179-50-2

Basic Information
CAS No.: 7179-50-2
Name: Calcium oxytetracycline
Molecular Structure:
Molecular Structure of 7179-50-2 (Calcium oxytetracycline)
Formula: C22H24N2O9.Ca
Molecular Weight: 498.50
Synonyms: 2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-,calcium salt (1:1) (8CI);2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-,calcium salt (1:1), [4S-(4a,4aa,5a,5aa,6b,12aa)]-;Oxytetracycline calcium;
EINECS: 230-540-4
Boiling Point: 727.8°C at 760 mmHg
Flash Point: 394°C
PSA: 208.50000
LogP: 0.06020
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Specification

The cas register number of Calcium oxytetracycline is 7179-50-2. It also can be called as (4S-(4a,4aa,5a,5aa,6b,12aa))-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 Calcium Salt and the Systematic name about this chemical is calcium (5S,5aR,6S,6aR,7S,9Z,10aS)-9-[amino(hydroxy)methylidene]-7-(dimethylamino)-5,6,10a-trihydroxy-5-methyl-8,10,11-trioxo-5a,6,6a,7-tetrahydrotetracene-1,12-diolate.

Physical properties about Calcium oxytetracycline are: (1)#H bond acceptors: 11; (2)#H bond donors: 8; (3)#Freely Rotating Bonds: 8; (4)Polar Surface Area: 207.51Å2.

People can use the following data to convert to the molecule structure.
1.SMILES: [Ca+2].CN(C)[C@@H]3C(\[O-])=C(\C(N)=O)C(=O)[C@@]4(O)C(/O)=C2/C(=O)c1c(cccc1[O-])[C@@](C)(O)[C@H]2[C@H](O)[C@@H]34
2.InChI: InChI=1/C22H24N2O9.Ca/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;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);/q;+2/p-2/t12-,13-,14+,17+,21-,22+;/m1./s1
3.InChIKey: QJHKFWPAQRFQBG-GXXCERMFBD
4.Std. InChI: InChI=1S/C22H24N2O9.Ca/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;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);/q;+2/p-2/t12-,13-,14+,17+,21-,22+;/m1./s1