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Molecule
Erythromycin Thiocyanate
CAS: 7704-67-8 · C38H68N2O13S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7704-67-8
- Molecular Formula
- C38H68N2O13S
- Molecular Mass
- 793.03 g/mol
Identifiers
CAS Registry Number
7704-67-8
SMILES
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.N#CS
InChI Key
WVRRTEYLDPNZHR-YZPBMOCRSA-N
InChI
InChI=1S/C37H67NO13.CHNS/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;2-1-3/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3H/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1
Names and Synonyms
- Erythromycin Thiocyanate Synonym
- Erythromycin, thiocyanate (salt) Synonym
- Erythromycin thiocyanate Synonym
- Thiocyanic acid, compd. with erythromycin (1:1) Synonym
- Oxacyclotetradecane, erythromycin deriv. Synonym
- Gallimycin 10 Synonym
- Gallimycin 50 Synonym
- Erytrovet Synonym
- Pro-Gallimycin 10 Synonym
- Bactenix V 300 Synonym
- Erythrocin thiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 793.03 g/mol | CAS Common Chemistry |
| 793.0300000000002 g/mol | RDKit | |
| 793.023 g/mol | chempirical lib | |
| Canonical SMILES | N#CS.O=C1OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)C(OC3OC(C)C(O)C(OC)(C)C3)C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C37H67NO13.CHNS/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;2-1-3/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3H/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WVRRTEYLDPNZHR-YZPBMOCRSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C | CAS Common Chemistry |
| Name | Erythromycin thiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 217.7 Ų | RDKit |
| 230.98 Ų | chempirical lib | |
| LogP | 2.1828800000000035 | RDKit |
| 2.1829 | RDKit | |
| Molar Refractivity | 200.85699999999935 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9211 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 792.444211236 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 |
|---|
200 ppm
180
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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.
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MW = 793.03 g/mol. Edit any field — others recompute live.
