chempirical

Sultamicillin tosylate

C32H38N4O12S3CAS 83105-70-8766.85 g/mol

Open in Covalent MOL file
SNHOH2NONOOOONOSOOSOOOH
AcetalAmideEsterLactamPrimary amineSulfideSulfoneSulfonic acid

Properties

Molecular formula
C32H38N4O12S3
Molar mass
766.85 g/mol
Exact mass
766.1648 Da
logP
1.49Crippen estimate
Polar surface area
240.3 Ų
H-bond donors / acceptors
3 / 13
Rotatable bonds
8
Stereocentres
R, R, R, S, S, Rin SMILES atom order

Identifiers

CAS number
83105-70-8
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIKey
FFCSPKNZHGIDQM-CGAOXQFVSA-N
InChI
InChI=1S/C25H30N4O9S2.C7H8O3S/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10)/t14-,15-,16-,17+,18+,21-;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, [[[(2S,6R)-3,3-dimethyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-yl]carbonyl]oxy]methyl ester, (2S,5R,6R)-, (4-methylbenzenesulfonate) (1:1)
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, [[(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-yl)carbonyl]oxy]methyl ester, S,S-dioxide, [2S-[2α(2R*,5S*),5α,6β(S*)]]-, mono(4-methylbenzenesulfonate)
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, [[[(2S,6R)-3,3-dimethyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-yl]carbonyl]oxy]methyl ester, (2S,5R,6R)-, mono(4-methylbenzenesulfonate)
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, [[(3,3-dimethyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-yl)carbonyl]oxy]methyl ester, [2S-[2α(2R*,5S*),5α,6β(S*)]]-, mono(4-methylbenzenesulfonate)
  • Sultamicillin p-toluenesulfonate
  • Unacim orale
  • Bacimex
  • Unacid PD oral
  • Bethacil orale

Work with Sultamicillin tosylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sultamicillin76497-13-785 % similar Lenampicillin86273-18-953 % similar Bacampicillin50972-17-352 % similar Ampicillin69-53-451 % similar Ampicillin trihydrate7177-48-249 % similar Amoxicillin26787-78-044 % similar Amoxicillin trihydrate61336-70-742 % similar (2R)-2-(4-Hydroxyphenyl)glycyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-(2R)-2-(4-hydroxyphenyl)glycinamide188112-75-642 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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