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41444-66-0

Basic Information
CAS No.: 41444-66-0
Name: cefsulodin sodium
Article Data: 3
Molecular Structure:
Molecular Structure of 41444-66-0 (cefsulodin sodium)
Formula: C22H19N4NaO8S2
Molecular Weight: 554.537
Synonyms: Pyridinium, 4-(aminocarbonyl)-1-[[2-carboxy-8-oxo-7-[(phenylsulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt, monosodium salt, [6R-(6α,7β)]-;[6R-(6a,7b)]-4-(Aminocarbonyl)-1-[[2-carboxy-8-oxo-7-[(phenylsulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridinium inner salt monosodium salt;Cefsulodin sodium
EINECS: 257-692-4
PSA: 227.39000
LogP: -0.12670
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Specification

The Cefsulodin sodium is an organic compound with the formula C22H19N4NaO8S2. The systematic name of this chemical is sodium 3-[(4-carbamoylpyridinium-1-yl)methyl]-8-oxo-7-{[phenyl(sulfonato)acetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate. With the CAS registry number 41444-66-0, it is also named as [6R-(6a,7b)]-4-(Aminocarbonyl)-1-[[2-carboxy-8-oxo-7-[(phenylsulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridinium inner salt monosodium salt.

Physical properties about Cefsulodin sodium are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 12; (6)#H bond donors: 5; (7)#Freely Rotating Bonds: 8; (8)Polar Surface Area: 195.82 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].O=C2N1/C(=C(\CSC1C2NC(=O)C(c3ccccc3)S([O-])(=O)=O)C[n+]4ccc(C(=O)N)cc4)C([O-])=O
(2)InChI: InChI=1/C22H20N4O8S2.Na/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);/q;+1/p-1
(3)InChIKey: REACMANCWHKJSM-REWHXWOFAH
(4)Std. InChI: InChI=1S/C22H20N4O8S2.Na/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);/q;+1/p-1
(5)Std. InChIKey: REACMANCWHKJSM-UHFFFAOYSA-M