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Diphenylmethyl (6R,7R)-3-Hydroxy-8-Oxo-7-[(2-Phenylacetyl)Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate
CAS: 54639-48-4 | C28H24N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54639-48-4
Molecular Formula:
C28H24N2O5S
Molecular Mass:
500.58 g/mol
Names and Synonyms:
Diphenylmethyl (6R,7R)-3-Hydroxy-8-Oxo-7-[(2-Phenylacetyl)Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-, diphenylmethyl ester, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-hydroxy-8-oxo-7-[(phenylacetyl)amino]-, diphenylmethyl ester, (6R-trans)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-hydroxy-8-oxo-7-[(phenylacetyl)amino]-, diphenylmethyl ester, (6R,7R)-
Diphenylmethyl (6R,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
7-Phenylacetamido-3-hydroxy-3-cephem-4-carboxylic acid diphenylmethyl ester
Benzhydryl (6R,7R)-7β-[(phenylacetyl)amino]-3-hydroxy-3-cephem-4-carboxylate
Identifiers:
SMILES:
O=C(OC(c1ccccc1)c1ccccc1)C1=C(O)CS[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N12
InChI:
InChI=1S/C28H24N2O5S/c31-21-17-36-27-23(29-22(32)16-18-10-4-1-5-11-18)26(33)30(27)24(21)28(34)35-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23,25,27,31H,16-17H2,(H,29,32)/t23-,27-/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 | 500.58 g/mol | CAS Common Chemistry |
| 500.57600000000025 g/mol | RDKit | |
| 500.140592868 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C=1C=CC=CC1)C=2C=CC=CC2)C3=C(O)CSC4N3C(=O)C4NC(=O)CC=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H24N2O5S/c31-21-17-36-27-23(29-22(32)16-18-10-4-1-5-11-18)26(33)30(27)24(21)28(34)35-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23,25,27,31H,16-17H2,(H,29,32)/t23-,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HJINVAQLVZRFTL-YIXXDRMTSA-N | CAS Common Chemistry |
| Name | Diphenylmethyl (6R,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 99.42999999999999 Ų | RDKit |
| LogP | 4.571700000000003 | RDKit |
| Molar Refractivity | 137.56359999999992 | RDKit |
