Basic information
- CAS
11053-04-6- Standard SMILES
CCC1OC(=O)CC(O)C(C)C(O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H](C)O2)C(C=O)CC(C)C(=O)/C=C/C2(C)OC2C1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC- InChIKey
ASTFWUOOFYUYEK-CMNDLUGGSA-N- Molecular formula
- C45H75NO17
- Average molar mass
- 902.1 g/mol
- Monoisotopic mass
- 901.50349992
Names & identifiers
- Preferred name
- Shincomycin A
- IUPAC
- (14E)-9-[(2R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-10-carbaldehyde
Names & synonyms
Shincomycin A11053-04-6RefChem:1098503
Database identifiers
- CAS
11053-04-6- PubChem CID
- 72201062
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 231 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 12
- Heavy atoms
- 63
- Formal charge
- 0
- Complexity
- 1,550
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…