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Sulbactam Pivoxil
CAS: 69388-79-0 | C14H21NO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69388-79-0
Molecular Formula:
C14H21NO7S
Molecular Mass:
347.39 g/mol
Names and Synonyms:
Sulbactam Pivoxil
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, 4,4-dioxide, (2S,5R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, 4,4-dioxide, (2S-cis)-
CP 47904
Sulbactam pivoxil
(Pivaloyloxy)methyl penicillanate S,S-dioxide
Unasyn Oral
Identifiers:
SMILES:
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
InChI:
InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 347.39 g/mol | CAS Common Chemistry |
| 347.38900000000007 g/mol | RDKit | |
| 347.103873012 g/mol | RDKit | |
| Canonical SMILES | O=C(OCOC(=O)C(C)(C)C)C1N2C(=O)CC2S(=O)(=O)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OHPVYKXTRACOSQ-ZJUUUORDSA-N | CAS Common Chemistry |
| Name | Sulbactam pivoxil | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 107.04999999999998 Ų | RDKit |
| LogP | 0.21040000000000036 | RDKit |
| Molar Refractivity | 78.54380000000005 | RDKit |
