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Molecule
Erythromycin Ethyl Succinate
CAS: 1264-62-6 · C43H75NO16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1264-62-6
- Molecular Formula
- C43H75NO16
- Molecular Mass
- 862.06 g/mol
Identifiers
CAS Registry Number
1264-62-6
SMILES
CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
InChI Key
NSYZCCDSJNWWJL-YXOIYICCSA-N
InChI
InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1
Names and Synonyms
- Erythromycin Ethyl Succinate Common Name
- Erythromycin, 2′-(ethyl butanedioate) Synonym
- Erythromycin, mono(ethyl succinate) (ester) Synonym
- Erythromycin ethyl succinate Synonym
- Erythromycin, 2′-(ethyl succinate) Synonym
- Succinic acid, ethyl ester, monoester with erythromycin Synonym
- Oxacyclotetradecane, erythromycin deriv. Synonym
- Erythrocin ethyl succinate Synonym
- Pediamycin Synonym
- Erythroped Synonym
- Evesin Synonym
- Eritrocina Synonym
- Esinol Synonym
- EryPed Synonym
- Paediathrocin Synonym
- Erythro ES Synonym
- Wyamycin E Synonym
- Sigapedil Synonym
- Durapaediat Synonym
- Eryliquid Synonym
- EES Synonym
- Arpimycin Synonym
- Erythro-Holz Synonym
- Refkas Synonym
- Anamycin Synonym
- E-Mycin e Synonym
- Monomycin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 862.06 g/mol | CAS Common Chemistry |
| 862.064 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCC(=O)OC1C(OC(C)CC1N(C)C)OC2C(C)C(OC3OC(C)C(O)C(OC)(C)C3)C(C(=O)OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC2(O)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NSYZCCDSJNWWJL-YXOIYICCSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | Erythromycin ethyl succinate | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 226.27999999999997 Ų | RDKit |
| 226.28 Ų | RDKit | |
| 226.05 Ų | chempirical lib | |
| LogP | 2.6798000000000073 | RDKit |
| 2.6798 | RDKit | |
| Molar Refractivity | 215.99819999999917 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.907 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 861.5085853200001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 862.06 g/mol. Edit any field — others recompute live.
