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Molecule
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
Identifiers
CAS Registry Number
54639-48-4
SMILES
O=C(OC(c1ccccc1)c1ccccc1)C1=C(O)CS[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N12
InChI Key
HJINVAQLVZRFTL-YIXXDRMTSA-N
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
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 Systematic Name
- 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)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-hydroxy-8-oxo-7-[(phenylacetyl)amino]-, diphenylmethyl ester, (6R-trans)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-hydroxy-8-oxo-7-[(phenylacetyl)amino]-, diphenylmethyl ester, (6R,7R)- Synonym
- Diphenylmethyl (6R,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Synonym
- 7-Phenylacetamido-3-hydroxy-3-cephem-4-carboxylic acid diphenylmethyl ester Synonym
- Benzhydryl (6R,7R)-7β-[(phenylacetyl)amino]-3-hydroxy-3-cephem-4-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 500.58 g/mol | CAS Common Chemistry |
| 500.57600000000025 g/mol | RDKit | |
| 500.576 g/mol | RDKit | |
| 500.569 g/mol | chempirical lib | |
| 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 |
| 99.43 Ų | RDKit | |
| LogP | 4.571700000000003 | RDKit |
| 4.5717 | RDKit | |
| Molar Refractivity | 137.56359999999992 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1786 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 500.140592868 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 500.58 g/mol. Edit any field — others recompute live.
