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Roxithromycin
CAS: 80214-83-1 | C41H76N2O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80214-83-1
Molecular Formula:
C41H76N2O15
Molecular Mass:
837.06 g/mol
Names and Synonyms:
Roxithromycin
Roxid
Erythromycin, 9-[O-[(2-methoxyethoxy)methyl]oxime], (9E)-
Oxacyclotetradecane, erythromycin deriv.
RU 28965
Roxithromycin
Rulid
Roxithromycin A
Surlid
Rotramin
Assoral
Claramid
Overal
Forilin
Rossitrol
RU 965
Brilid
Roxeptin
Roxxibid
Roxibest-A
Roxid-M
Roxacin
Xthrocin
Roxl 150
Roxo
Rulide
Biaxsig
Roxar
Roximycin
Identifiers:
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(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChI:
InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
Key Properties
Melting Point
122-126 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 837.06 g/mol | CAS Common Chemistry |
| 837.058 g/mol | RDKit | |
| 836.524569732 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CC)C(O)(C)C(O)C(C(=NOCOCCOC)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/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RXZBMPWDPOLZGW-XMRMVWPWSA-N | CAS Common Chemistry |
| Melting Point | 122-126 °C | CAS Common Chemistry |
| Name | Roxithromycin | CAS Common Chemistry |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 216.88999999999996 Ų | RDKit |
| LogP | 2.2096000000000076 | RDKit |
| Molar Refractivity | 212.46599999999918 | RDKit |
