Back to Search
Molecule
Erythromycin Lactobionate
CAS: 3847-29-8 · C49H89NO25
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3847-29-8
- Molecular Formula
- C49H89NO25
- Molecular Mass
- 1092.23 g/mol
Identifiers
CAS Registry Number
3847-29-8
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.O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
InChI Key
NNRXCKZMQLFUPL-WBMZRJHASA-N
InChI
InChI=1S/C37H67NO13.C12H22O12/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;13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3-10,12-20H,1-2H2,(H,21,22)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;3-,4-,5+,6+,7-,8-,9-,10-,12+/m11/s1
Names and Synonyms
- Erythromycin Lactobionate Synonym
- Erythromycin, 4-O-β-D-galactopyranosyl-D-gluconate (1:1) Synonym
- Erythromycin, 4-O-β-D-galactopyranosyl-D-gluconate (salt) Synonym
- Lactobionic acid, compd. with erythromycin (1:1) Synonym
- Erythromycin, compd. with lactobionic acid Synonym
- Erythromycin, lactobionate (1:1) (salt) Synonym
- D-Gluconic acid, 4-O-β-D-galactopyranosyl-, compd. with erythromycin (1:1) Synonym
- Oxacyclotetradecane, erythromycin deriv. Synonym
- Erythromycin lactobionate Synonym
- Erythrocin lactobionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1092.23 g/mol | CAS Common Chemistry |
| 1092.2330000000009 g/mol | RDKit | |
| 1092.233 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.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.C12H22O12/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;13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3-10,12-20H,1-2H2,(H,21,22)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;3-,4-,5+,6+,7-,8-,9-,10-,12+/m11/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NNRXCKZMQLFUPL-WBMZRJHASA-N | CAS Common Chemistry |
| Melting Point | 145-150 °C | CAS Common Chemistry |
| Name | Erythromycin lactobionate | CAS Common Chemistry |
| Heavy Atom Count | 75 | RDKit |
| Hydrogen Bond Acceptors | 25 | RDKit |
| Hydrogen Bond Donors | 14 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 411.5100000000001 Ų | RDKit |
| 411.51 Ų | RDKit | |
| 411.28 Ų | chempirical lib | |
| LogP | -3.8832999999999998 | RDKit |
| -3.8833 | RDKit | |
| Molar Refractivity | 257.64019999999925 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9388 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 1091.5723673480004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
External Resources
Convert
Quick conversion
MW = 1092.23 g/mol. Edit any field — others recompute live.
