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Molecule
Dirithromycin
CAS: 62013-04-1 · C42H78N2O14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62013-04-1
- Molecular Formula
- C42H78N2O14
- Molecular Mass
- 835.09 g/mol
Identifiers
CAS Registry Number
62013-04-1
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@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O
InChI Key
WLOHNSSYAXHWNR-DWIOZXRMSA-N
InChI
InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1
Names and Synonyms
- Dirithromycin Synonym
- 4,16-Dioxa-14-azabicyclo[11.3.1]heptadecan-5-one, 7-[(2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-9-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)- Synonym
- Erythromycin, 9-deoxo-11-deoxy-9,11-[imino[2-(2-methoxyethoxy)ethylidene]oxy]-, [9S(R)]- Synonym
- 4,16-Dioxa-14-azabicyclo[11.3.1]heptadecane, erythromycin deriv. Synonym
- (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-7-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-9-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one Synonym
- Antibiotic AS-E 136 Synonym
- Dirithromycin Synonym
- LY 237216 Synonym
- ASE 136 Synonym
- Dirythromycin Synonym
- KT 237216 Synonym
- Dynabac Synonym
- Valodin Synonym
- Noriclan Synonym
- Nortron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 835.09 g/mol | CAS Common Chemistry |
| 835.086 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CC)C(O)(C)C2OC(NC(C(C)CC(O)(C)C(OC3OC(C)CC(N(C)C)C3O)C(C)C(OC4OC(C)C(O)C(OC)(C)C4)C1C)C2C)COCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WLOHNSSYAXHWNR-DWIOZXRMSA-N | CAS Common Chemistry |
| Melting Point | 186-189 °C (decomp) | CAS Common Chemistry |
| Name | Dirithromycin | CAS Common Chemistry |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 196.32999999999998 Ų | RDKit |
| 196.33 Ų | RDKit | |
| 196.1 Ų | chempirical lib | |
| LogP | 2.201700000000009 | RDKit |
| 2.2017 | RDKit | |
| Molar Refractivity | 213.52389999999914 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9762 | RDKit |
| 0.98 | chempirical lib | |
| Exact Mass | 834.545305176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 835.09 g/mol. Edit any field — others recompute live.
