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Molecule
Erythromycin, Cyclic 11,12-Carbonate
CAS: 55224-05-0 · C38H65NO14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55224-05-0
- Molecular Formula
- C38H65NO14
- Molecular Mass
- 759.93 g/mol
Identifiers
CAS Registry Number
55224-05-0
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]2OC(=O)O[C@@]21C
InChI Key
NKLGIWNNVDPGCA-ZDYKNUMJSA-N
InChI
InChI=1S/C38H65NO14/c1-14-25-38(10)32(52-35(44)53-38)20(4)27(40)18(2)16-36(8,45)31(51-34-28(41)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-37(9,46-13)30(42)23(7)48-26/h18-26,28-32,34,41-42,45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31-,32-,34+,36-,37-,38-/m1/s1
Names and Synonyms
- Erythromycin, Cyclic 11,12-Carbonate Systematic Name
- Erythromycin, cyclic 11,12-carbonate Synonym
- 4H-1,3-Dioxolo[4,5-c]oxacyclotetradecin, erythromycin deriv. Synonym
- Erythromycin A 11,12-carbonate Synonym
- Davercin Synonym
- Erythromycin A cyclic 11,12-carbonate Synonym
- Erythromycin cyclic carbonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 759.93 g/mol | CAS Common Chemistry |
| 759.9310000000002 g/mol | RDKit | |
| 759.931 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2C(C(=O)C(C)CC(O)(C)C(OC3OC(C)CC(N(C)C)C3O)C(C)C(OC4OC(C)C(O)C(OC)(C)C4)C(C(=O)OC(CC)C2(O1)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C38H65NO14/c1-14-25-38(10)32(52-35(44)53-38)20(4)27(40)18(2)16-36(8,45)31(51-34-28(41)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-37(9,46-13)30(42)23(7)48-26/h18-26,28-32,34,41-42,45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31-,32-,34+,36-,37-,38-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NKLGIWNNVDPGCA-ZDYKNUMJSA-N | CAS Common Chemistry |
| Name | Erythromycin, cyclic 11,12-carbonate | CAS Common Chemistry |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 188.98 Ų | RDKit |
| 188.75 Ų | chempirical lib | |
| LogP | 2.967800000000004 | RDKit |
| 2.9678 | RDKit | |
| Molar Refractivity | 189.38639999999938 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9211 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 759.4405057600001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 759.93 g/mol. Edit any field — others recompute live.
