Basic information
- CAS
6100-99-8- Standard SMILES
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/O)[C@@]1(O)CC[C@@H]2C1=COC(=O)C1- InChIKey
SLLODQQGCJRULY-YVEDNZMPSA-N- Molecular formula
- C23H33NO6
- Average molar mass
- 419.5 g/mol
- Monoisotopic mass
- 419.23078777
Names & identifiers
- Preferred name
- Strophanthidin, oxime
- IUPAC
- 4-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-[(E)-hydroxyiminomethyl]-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3H-furan-2-one
Names & synonyms
Strophanthidin oximeMLS002702999NSC93373Strophanthidin, oximeCHEMBL19929236100-99-8NSC-933735.beta.-Card-20(22)-enolide,5,14-trihydroxy-19-oxo-, oximeCard-20-enolide,5,14-trihydroxy-19-(hydroxyimino)-, (3.beta.,5.beta.)-
Database identifiers
- CAS
6100-99-8- PubChem CID
- 6440906
- ChEMBL
CHEMBL1992923
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 812
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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