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20520-34-7 | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(3,4,5-trimethoxybenzamido)-, monosodium salt (8CI)
CAS No: 20520-34-7 Catalog No: AG0029XN MDL No:
Product Description
Catalog Number:
AG0029XN
Chemical Name:
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(3,4,5-trimethoxybenzamido)-, monosodium salt (8CI)
CAS Number:
20520-34-7
Molecular Formula:
C18H21N2NaO7S
Molecular Weight:
432.4233
IUPAC Name:
sodium;3,3-dimethyl-7-oxo-6-[(3,4,5-trimethoxybenzoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
InChI:
InChI=1S/C18H22N2O7S.Na/c1-18(2)13(17(23)24)20-15(22)11(16(20)28-18)19-14(21)8-6-9(25-3)12(27-5)10(7-8)26-4;/h6-7,11,13,16H,1-5H3,(H,19,21)(H,23,24);/q;+1/p-1
InChI Key:
YXEJPTVTAHZJRM-UHFFFAOYSA-M
SMILES:
COc1cc(cc(c1OC)OC)C(=O)NC1C(=O)N2C1SC(C2C(=O)[O-])(C)C.[Na+]
Properties
Complexity:
650
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
432.097g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
432.423g/mol
Monoisotopic Mass:
432.097g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
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