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Molecule
Diphenylmethyl 7Β-Amino-7Α-Methoxy-3-[[(1-Methyl-1H-Tetrazol-5-Yl)Thio]Methyl]-3-Cephem-4-Carboxylate
CAS: 56610-72-1 · C24H24N6O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56610-72-1
- Molecular Formula
- C24H24N6O4S2
- Molecular Mass
- 524.63 g/mol
Identifiers
CAS Registry Number
56610-72-1
SMILES
CO[C@@]1(N)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3C)CS[C@@H]21
InChI Key
QGXKMJVEULWQSB-VWNXMTODSA-N
InChI
InChI=1S/C24H24N6O4S2/c1-29-23(26-27-28-29)36-14-17-13-35-22-24(25,33-2)21(32)30(22)18(17)20(31)34-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19,22H,13-14,25H2,1-2H3/t22-,24+/m1/s1
Names and Synonyms
- Diphenylmethyl 7Β-Amino-7Α-Methoxy-3-[[(1-Methyl-1H-Tetrazol-5-Yl)Thio]Methyl]-3-Cephem-4-Carboxylate Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, diphenylmethyl ester, (6R,7S)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, diphenylmethyl ester, (6R-cis)- Synonym
- Diphenylmethyl 7β-amino-7α-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-3-cephem-4-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 524.63 g/mol | CAS Common Chemistry |
| 524.6280000000003 g/mol | RDKit | |
| 524.628 g/mol | RDKit | |
| 525.499 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C=1C=CC=CC1)C=2C=CC=CC2)C3=C(CSC4=NN=NN4C)CSC5N3C(=O)C5(OC)N | CAS Common Chemistry |
| InChI | InChI=1S/C24H24N6O4S2/c1-29-23(26-27-28-29)36-14-17-13-35-22-24(25,33-2)21(32)30(22)18(17)20(31)34-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19,22H,13-14,25H2,1-2H3/t22-,24+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QGXKMJVEULWQSB-VWNXMTODSA-N | CAS Common Chemistry |
| Name | Diphenylmethyl 7β-amino-7α-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-3-cephem-4-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 125.46000000000001 Ų | RDKit |
| 125.46 Ų | RDKit | |
| LogP | 2.1055999999999995 | RDKit |
| 2.1056 | RDKit | |
| 1.94 | chempirical lib | |
| Molar Refractivity | 134.38639999999995 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 524.1300452480001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 524.63 g/mol. Edit any field — others recompute live.
