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Molecule
Erythromycin A Oxime
CAS: 13127-18-9 · C37H68N2O13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13127-18-9
- Molecular Formula
- C37H68N2O13
- Molecular Mass
- 748.95 g/mol
Identifiers
CAS Registry Number
13127-18-9
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(=NO)[C@H](C)[C@@H](O)[C@]1(C)O
InChI Key
KYTWXIARANQMCA-RWJQBGPGSA-N
InChI
InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
Names and Synonyms
- Erythromycin A Oxime Common Name
- Erythromycin, 9-oxime Synonym
- Oxacyclotetradecane, erythromycin deriv. Synonym
- Erythromycin 9-ketoxime Synonym
- Erythromycin A oxime Synonym
- Erythromycin oxime Synonym
- Erythromycin A 9-oxime Synonym
- RU 28111 Synonym
- 9-Hydroxyiminoerythromycin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 748.95 g/mol | CAS Common Chemistry |
| 748.9520000000002 g/mol | RDKit | |
| 748.952 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CC)C(O)(C)C(O)C(C(=NO)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/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/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=KYTWXIARANQMCA-RWJQBGPGSA-N | CAS Common Chemistry |
| Melting Point | 184-189 °C (decomp) | CAS Common Chemistry |
| Name | Erythromycin A oxime | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 209.42999999999998 Ų | RDKit |
| 209.43 Ų | RDKit | |
| 209.2 Ų | chempirical lib | |
| LogP | 2.0467000000000053 | RDKit |
| 2.0467 | RDKit | |
| Molar Refractivity | 190.47249999999948 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9459 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 748.472140236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 748.95 g/mol. Edit any field — others recompute live.
