Basic information
- CAS
6084-77-1- Standard SMILES
CC(=O)OCC1OC(CC(=S)Nc2cccc(C3OC(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)CC(c4ccc(CO)cc4)O3)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O- InChIKey
FIDMPGOJMLJGIT-UHFFFAOYSA-N- Molecular formula
- C46H54N4O13S
- Average molar mass
- 903 g/mol
- Monoisotopic mass
- 902.34080896
Names & identifiers
- Preferred name
- [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
- IUPAC
- [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
Names & synonyms
6084-77-1DTXSID504099432-[(Acetyloxy)methyl]-6-{2-[3-(4-[4-(hydroxymethyl)phenyl]-6-{[4-(2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)piperidin-1-yl]methyl}-1,3-dioxan-2-yl)anilino]-2-sulfanylideneethyl}oxane-3,4,5-triyl triacetate2-[(Acetyloxy)methyl]-6-{2-[3-(4-[4-(hydroxymethyl)phenyl]-6-{[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]methyl}-1,3-dioxan-2-yl)anilino]-2-sulfanylideneethyl}oxane-3,4,5-triyl triacetate
Database identifiers
- CAS
6084-77-1- PubChem CID
- 5207166
- DTXSID
DTXSID50409943
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 233 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 18
- Heavy atoms
- 64
- Formal charge
- 0
- Complexity
- 1,640
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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