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Lenampicillin
CAS: 86273-18-9 | C21H23N3O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86273-18-9
Molecular Formula:
C21H23N3O7S
Molecular Mass:
461.50 g/mol
Names and Synonyms:
Lenampicillin
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester, (2S,5R,6R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester, [2S-[2α,5α,6β(S*)]]-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl ester, (2S,5R,6R)-
1,3-Dioxole, 4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid deriv.
Antibiotic KBT 1585
Lenampicillin
Identifiers:
SMILES:
Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChI:
InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14-,15+,18-/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 | 461.50 g/mol | CAS Common Chemistry |
| 461.49600000000015 g/mol | RDKit | |
| 461.12567107600006 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=C(O1)COC(=O)C2N3C(=O)C(NC(=O)C(N)C=4C=CC=CC4)C3SC2(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14-,15+,18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKUKMWMSYCIYRD-ZXFNITATSA-N | CAS Common Chemistry |
| Name | Lenampicillin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 148.57000000000002 Ų | RDKit |
| LogP | 1.6718200000000012 | RDKit |
| Molar Refractivity | 115.09120000000001 | RDKit |
