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Molecule
Sultamicillin Tosylate
CAS: 83105-70-8 · C32H38N4O12S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83105-70-8
- Molecular Formula
- C32H38N4O12S3
- Molecular Mass
- 766.87 g/mol
Identifiers
CAS Registry 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
InChI Key
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
Names and Synonyms
- Sultamicillin Tosylate Synonym
- 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) Synonym
- 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) Synonym
- 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) Synonym
- Sultamicillin tosylate Synonym
- 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) Synonym
- Sultamicillin p-toluenesulfonate Synonym
- Unacim orale Synonym
- Bacimex Synonym
- Unacid PD oral Synonym
- Bethacil orale Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 766.87 g/mol | CAS Common Chemistry |
| 766.8730000000003 g/mol | RDKit | |
| 766.873 g/mol | RDKit | |
| 766.852 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C3N4C(=O)C(NC(=O)C(N)C=5C=CC=CC5)C4SC3(C)C.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=FFCSPKNZHGIDQM-CGAOXQFVSA-N | CAS Common Chemistry |
| Name | Sultamicillin tosylate | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 240.33999999999997 Ų | RDKit |
| 240.34 Ų | RDKit | |
| LogP | 1.493420000000002 | RDKit |
| 1.4934 | RDKit | |
| Molar Refractivity | 183.3965999999996 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4688 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 766.164835656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 766.87 g/mol. Edit any field — others recompute live.
