Basic information
- CAS
70877-95-1- Standard SMILES
C[C@H](C=O)O[C@H](CC=O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C3)O[C@@H]2C)O[C@@H]1C- InChIKey
FLNQOVCFFFPNSU-PVWLVEIYSA-N- Molecular formula
- C41H62O13
- Average molar mass
- 762.9 g/mol
- Monoisotopic mass
- 762.41904203
Names & identifiers
- Preferred name
- Digitoxin dialdehyde
- IUPAC
- (3R)-3-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3-[(2R)-1-oxopropan-2-yl]oxypropanal
Names & synonyms
Digitoxin dialdehydeDTXSID108590863beta-[(2,6-Dideoxy-4-O-{2,6-dideoxy-4-O-[(1R)-3-oxo-1-{[(2R)-1-oxopropan-2-yl]oxy}propyl]-beta-D-ribo-hexopyranosyl}-beta-D-ribo-hexopyranosyl)oxy]-14-hydroxy-5beta-card-20(22)-enolide70877-95-1
Database identifiers
- CAS
70877-95-1- PubChem CID
- 165367673
- DTXSID
DTXSID10859086
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 177 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 12
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,410
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…