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133161-99-6 | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(3,4-dihydroxyphenyl)[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]acetyl]amino]-7-(formylamino)-8-oxo-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-, sodium salt (1:1), [6R-(6α,7β)]-
CAS No: 133161-99-6 Catalog No: AG0014CL MDL No:
Product Description
Catalog Number:
AG0014CL
Chemical Name:
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(3,4-dihydroxyphenyl)[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]acetyl]amino]-7-(formylamino)-8-oxo-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-, sodium salt (1:1), [6R-(6α,7β)]-
CAS Number:
133161-99-6
Molecular Formula:
C26H25N8NaO10S3
Molecular Weight:
728.7091
IUPAC Name:
sodium;(6R,7S)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-formamido-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
InChI:
InChI=1S/C26H26N8O10S3.Na/c1-2-32-5-6-33(20(40)19(32)39)24(44)29-16(12-3-4-14(36)15(37)7-12)18(38)30-26(27-10-35)22(43)34-17(21(41)42)13(8-45-23(26)34)9-46-25-31-28-11-47-25;/h3-4,7,10-11,16,23,36-37H,2,5-6,8-9H2,1H3,(H,27,35)(H,29,44)(H,30,38)(H,41,42);/q;+1/p-1/t16?,23-,26+;/m1./s1
InChI Key:
UJQFYXIFKNKTEF-ZZMRDRDBSA-M
SMILES:
O=CN[C@]1(NC(=O)C(c2ccc(c(c2)O)O)NC(=O)N2CCN(C(=O)C2=O)CC)C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nncs1.[Na+]
Properties
Complexity:
1380
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
728.075g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
728.702g/mol
Monoisotopic Mass:
728.075g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
333A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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