Asi 254
Basic information
- CAS
65955-49-9- Standard SMILES
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CCC43O)C2)[C@H](O)[C@@H](O)[C@@H]1N- InChIKey
IDPDVBWYOPBDLZ-QYLLKCSRSA-N- Molecular formula
- C29H45NO7
- Average molar mass
- 519.7 g/mol
- Monoisotopic mass
- 519.31960277
Names & identifiers
- Preferred name
- Asi 254
- IUPAC
- 3-[(3S,5R,8R,9S,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- English name
- ASI 254
- Molecular formula
- C29H45NO7
- Molecular weight
- 519.67
Names & synonyms
Asi 254Asi-25465955-49-9RefChem:1145093-[(3S,5R,8R,9S,10S,13R,17R)-3-[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one3beta-O-(4amino-4,6-Dideoxy-beta-D-glucopyranosyl)digitoxigeninCard-20(22)enolide, 3-((4-amino-4,6-dideoxy-beta-D-glucopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-Card-20(22)-enolide, 3-[(4-amino-4,6-dideoxy-β-D-glucopyranosyl)oxy]-14-hydroxy-, (3β,5β)- (9CI)
Database identifiers
- CAS
65955-49-9- PubChem CID
- 3033331
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 957
Physicochemical properties
- Boiling point
- 695.278 · 695.278±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.296 · 1.296±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.133 · 13.133±0.70(predicted)
Chemistry & industry
Applications
DescriptionASI-254 is an aminosugar cardiac glycoside and an inhibitor of Na+,K+ -ATPase.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…