5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(2-amino-2-carboxyethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, monosodium salt, heptahydrate, [6R-(6α,7α)]-
Properties
- Molecular formula
- C16H34N7NaO14S3
- Molar mass
- 667.65 g/mol
- Exact mass
- 667.1224 Da
- logP
- -7.15Crippen estimate
- Polar surface area
- 426.9 Ų
- H-bond donors / acceptors
- 4 / 12
- Rotatable bonds
- 11
- Stereocentres
- S, Rin SMILES atom order
Identifiers
CAS number
92636-39-0SMILES
CO[C@@]1(NC(=O)CSCC(N)C([O-])=O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12.O.O.O.O.O.O.O.[Na+]InChIKey
RHAMUDWZLLKZNK-IJARWDBPSA-NInChI
InChI=1S/C16H21N7O7S3.Na.7H2O/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26;;;;;;;;/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28);;7*1H2/t8?,14-,16+;;;;;;;;/m1......../s1Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(2-amino-2-carboxyethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, monosodium salt, heptahydrate, [6R-(6α,7α)]-
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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds