Chemical Name - Roxithromycin
Mol Weight - 837.053
Smiles - CC[C@H]([C@](C)([C@@H]([C@@H](C)/C(/[C@H](C)C[C@](C)([C@@H]([C@@H](C)[C@@H]([C@H]1C)O[C@@H](C[C@@]2(C)OC)O[C@@H](C)[C@@H]2O)O[C@@H]([C@@H]2O)O[C@H](C)C[C@@H]2N(C)C)O)=NOCOCCOC)O)O)OC1=O
Mol Weight - 837.053
Smiles - CC[C@H]([C@](C)([C@@H]([C@@H](C)/C(/[C@H](C)C[C@](C)([C@@H]([C@@H](C)[C@@H]([C@H]1C)O[C@@H](C[C@@]2(C)OC)O[C@@H](C)[C@@H]2O)O[C@@H]([C@@H]2O)O[C@H](C)C[C@@H]2N(C)C)O)=NOCOCCOC)O)O)OC1=O
| Property Value | |
| Mol Name | Roxithromycin |
| Molweight | 837.053 |
| Monoisotopic Mass | 836.524573 |
| Clogp | 2.331 |
| Clogs | -4.395 |
| H Acceptors | 17 |
| H Donors | 5 |
| Total Surface Area | 632.46 |
| Relative Psa | 0.2903 |
| Polar Surface Area | 216.89 |
| Druglikeness | 7.111 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.36207 |
| Molecular Flexibility | 0.38601 |
| Molecular Complexity | 0.999 |
| Fragments | 1 |
| Non H Atoms | 58 |
| Non Ch Atoms | 17 |
| Electronegative Atoms | 17 |
| Stereo Centers | 18 |
| Rotatable Bonds | 13 |
| Rings Closures | 3 |
| Small Rings | 2 |
| Sp3 Atoms | 54 |
| Symmetric Atoms | 1 |
| Amines | 1 |
| Alkyl Amines | 1 |
| Basic Nitrogens | 1 |
| Smiles | CC[C@H]([C@](C)([C@@H]([C@@H](C)/C(/[C@H](C)C[C@](C)([C@@H]([C@@H](C)[C@@H]([C@H]1C)O[C@@H](C[C@@]2(C)OC)O[C@@H](C)[C@@H]2O)O[C@@H]([C@@H]2O)O[C@H](C)C[C@@H]2N(C)C)O)=NOCOCCOC)O)O)OC1=O |
| InChIKey | 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- |
| InChI | RXZBMPWDPOLZGW-NMFAWBSBSA-N |
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1 - Roxithromycin
2 - Roxithromycin
1 - Roxithromycin
2 - Roxithromycin
| |spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface | Mep | Translucent | Spin | Label On| Off |