IUPAC name
9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbut-2-enoyl]oxy}nonanoic acid
SMILES
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O
Compound class
Anti-Bacterial Agents; Protein Synthesis Inhibitors; Antibiotics; Respiratory System; Dermatologicals; Nasal Preparations; Antibiotics for Topical Use;
Therapeutic area
For the treatment of .
Common name
Mupirocin
IUPAC name
9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbut-2-enoyl]oxy}nonanoic acid
SMILES
C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O
INCHI
InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
FORMULA
C26H44O9
Common name
Mupirocin
IUPAC name
9-{[(2E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl}oxan-2-yl]-3-methylbut-2-enoyl]oxy}nonanoic acid
Molecular weight
500.622
clogP
3.887
clogS
-2.473
HBond Acceptor
9
HBond Donor
4
Total Polar Surface Area
146.05
Number of Rings
2
Rotatable Bond
17
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00061 | butyric acid |
|
CCCC(=O)O | 0.0131 |
| FDBF00086 | hexane |
|
CCCCCC | 0.0151 |
| FDBF00406 | (2R)-butan-2-ol |
|
CCC(C)O | 0.0055 |
| FDBF00892 | (2S)-2-ethyloxirane |
|
C(C)C1CO1 | 0.0003 |
| FDBF00893 | (2S,3S,4R)-2-methyltetrahydropyran-3,4-diol |
|
CC1OCCC(C1O)O | 0.0010 |
| FDBF00898 | (2S,3S)-2-ethyl-3-methyl-oxirane |
|
C(C)C1C(O1)C | 0.0007 |
| FDBF00902 | (2R,3S)-3-[(2S,3S)-3-methyloxiran-2-yl]butan-2-ol |
|
C(C)(C1C(O1)C)C(C)O | 0.0003 |
