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20120-14-3 | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[[[(diethylamino)carbonyl]thio]acetyl]amino]-8-oxo-, monosodium salt, (6R-trans)- (9CI)
CAS No: 20120-14-3 Catalog No: AG002D8W MDL No:
Product Description
Catalog Number:
AG002D8W
Chemical Name:
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[[[(diethylamino)carbonyl]thio]acetyl]amino]-8-oxo-, monosodium salt, (6R-trans)- (9CI)
CAS Number:
20120-14-3
Molecular Formula:
C17H22N3NaO7S2
Molecular Weight:
467.4922
IUPAC Name:
sodium;3-(acetyloxymethyl)-7-[[2-(diethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
InChI:
InChI=1S/C17H23N3O7S2.Na/c1-4-19(5-2)17(26)29-8-11(22)18-12-14(23)20-13(16(24)25)10(6-27-9(3)21)7-28-15(12)20;/h12,15H,4-8H2,1-3H3,(H,18,22)(H,24,25);/q;+1/p-1
InChI Key:
OKHPKCHWBWWTHH-UHFFFAOYSA-M
SMILES:
CCN(C(=O)SCC(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C)CC.[Na+]
Properties
Complexity:
758
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
467.08g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
467.487g/mol
Monoisotopic Mass:
467.08g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
187A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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